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    <title language="eng">Segregation-induced grain-boundary precipitation during early stages of liquid-metal embrittlement of an advanced high-strength steel</title>
    <abstract language="eng">Liquid-metal embrittlement (LME) of galvanized (Zn-coated) advanced high-strength steels is a long-known problem in materials science. Here we reveal the initial microstructural processes underneath the Zn-coating that lead to LME-microcrack initiation in the steel substrate. We track the microstructural evolution during the first tens of milliseconds and find pronounced signatures of Fe-Zn intermetallic precipitation in both ferrite grain boundaries and at internal ferrite-oxide phase boundaries. In concert with novel CALPHAD-integrated density-based thermodynamic modelling, we demonstrate that Zn-rich intermetallic phase-nucleation can occur at markedly low processing temperatures due to a segregation transition. We show that a small Znenrichment caused by Zn bulk-diffusion during the initial temperature rise in a joining process is sufficient to induce the segregation transition and subsequent nucleation of Fe-Zn intermetallic grain-boundary phases, which the experiments link to crack initiation sites. These findings direct focus onto LME-controlling microstructural and thermodynamic phenomena at temperatures below the ductility trough and the austenite formation temperature.</abstract>
    <parentTitle language="eng">Acta Materialia</parentTitle>
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    <author>Yuki Ikeda</author>
    <author>H.C. Ni</author>
    <author>A. Chakraborty</author>
    <author>H. Ghassemi-Armaki</author>
    <author>J.M. Zuo</author>
    <author>Reza Darvishi Kamachali</author>
    <author>Robert Maaß</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Resistance spot welding</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Liquid-metal embrittlement</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Steels</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain boundaries</value>
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  <doc>
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    <title language="eng">Thermodynamics of grain boundary segregation transition and their relevance for liquid metal embrittlement in Fe-Zn system</title>
    <abstract language="eng">Grain boundaries (GBs) are common sites of failure in polycrystalline materials. Recently, a massive Zn segregation transition at Fe GBs was discovered and shown to act as a potent precursor of liquid metal embrittlement (LME) in the Fe-Zn system (Kamachali et al., Scripta Materialia 238 (2024) 115758). In this study, we elaborate on how temperature, GB type and the chemo-structurally coupled phase decomposition at the GB impact this segregation transition. CALPHAD and atomistic simulation data were utilized as inputs to conduct quantitative density-based thermodynamic modeling and phase-field simulations across various GBs, alloy compositions, and temperatures. We reveal that once the segregation transition becomes possible, the GB structural variation stabilizes spinodally formed Zn-rich phases within the GB region, with a higher tendency in disordered GBs. GB phase diagrams were constructed to identify and analyze the range of critical temperatures and alloy compositions associated with the segregation transition. The phase diagrams reveal that the miscibility gap for more disordered GB expands and, although the segregation transition is inevitable and occurs for all GBs, the barrier to triggering it is lower for more disordered GBs. Based on our thermodynamic analyses, potential processing modifications and GB engineering strategies for mitigating segregation-induced LME are thoroughly discussed.</abstract>
    <parentTitle language="eng">Acta Materialia</parentTitle>
    <identifier type="issn">1359-6454</identifier>
    <identifier type="doi">10.1016/j.actamat.2025.121134</identifier>
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    <author>Yuki Ikeda</author>
    <author>Theophilus Wallis</author>
    <author>Robert Maaß</author>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Thermodynamics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phase-Field Modelling</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Steels</value>
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    <publishedYear>2024</publishedYear>
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    <title language="eng">Local lattice distortions and chemical short-range order in MoNbTaW</title>
    <abstract language="eng">Extended X-ray absorption fine structure (EXAFS) conducted on an equiatomic MoNbTaW bcc medium-entropy alloy that was annealed at 2273 K reveals unexpectedly small 1st and 2nd shell element-specific lattice distortions. An experimental size-mismatch parameter, δexp, is determined to be ca. 50% lower than the corresponding calculated value. Around W, short-range order (SRO) preferring 4d elements in the 1st and 2nd shells persists. A Nb-W ordering is found, which is reminiscent of ordering emerging at lower temperatures in the B2(Mo,W;Ta,Nb)- and B32(Nb,W)-phases. With high-temperature ordering preferences in fcc also foreshadowing low-temperature phase, these findings suggest a general feature of high-temperature SRO.</abstract>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Andrea Fantin</author>
    <author>Anna Maria Manzoni</author>
    <author>H. Springer</author>
    <author>Reza Darvishi Kamachali</author>
    <author>Robert Maaß</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>High Entropy Alloys</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Short-range order</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Lattice distortions</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>EXAFS</value>
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    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
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    <id>53058</id>
    <completedYear/>
    <publishedYear>2021</publishedYear>
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    <language>eng</language>
    <pageFirst>110717</pageFirst>
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    <volume>199</volume>
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    <title language="eng">Incorporating elasticity into CALPHAD-informed density-based grain boundary phase diagrams reveals segregation transition in Al-Cu and Al-Cu-Mg alloys</title>
    <abstract language="eng">The phase-like behavior of grain boundaries (GBs), recently evidenced in several materials, is opening up new possibilities in the design of alloy microstructures. In this context, GB phase diagrams are contributing to a predictive description of GB segregation and (interfacial) phase changes. The influence of chemo-mechanical solute-GB interactions on the GB phase diagram remains elusive so far. This is particularly important for multi-component alloys where the elastic interactions among solute atoms, of various sizes and bonding energies, can prevail, governing a complex co-segregation phenomenon. Recently, we developed a density-based model for GB thermodynamics that intrinsically accounts for GB elasticity in pure elements. In this work, we incorporate the homogeneous and heterogeneous elastic energies associated with the solutes into the density-based framework. We derive the multi-component homogeneous elastic energy by generalizing the continuum misfitting sphere model and extend it for GBs. The density-based free energy functional directly uses bulk CALPHAD thermodynamic data. The model is applied to binary and ternary Al alloys. We reveal that the elastic energy can profoundly affect the GB solubility and segregation behavior, leading to Cu segregation in otherwise Cu-depleted Al GBs. Consequently, GB segregation transition, i.e., a jump in the GB segregation as a function of alloy composition, is revealed in Al-Cu and Al-Cu-Mg alloy systems with implications for subsequent GB precipitation in these alloys. CALPHAD-informed elasticity-incorporated GB phase diagrams enable addressing a broader range of GB phenomena in engineering multi-component alloys.</abstract>
    <parentTitle language="eng">Acta Materialia</parentTitle>
    <identifier type="doi">10.1016/j.commatsci.2021.110717</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">22.09.2021</enrichment>
    <author>Lei Wang</author>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain boundary thermodynamics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Density-based model</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Al alloys</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain boundary phase diagram</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>CALPHAD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Elastic energy</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.2 Metallische Hochtemperaturwerkstoffe</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>51268</id>
    <completedYear/>
    <publishedYear>2020</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>26728</pageFirst>
    <pageLast>26741</pageLast>
    <pageNumber/>
    <edition/>
    <issue>45</issue>
    <volume>10</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">A model for grain boundary thermodynamics</title>
    <abstract language="eng">Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of microstructure defects is challenging because of their individualistic nature. In this paper, a model is devised for assessing grain boundary thermodynamics based on available bulk thermodynamic data. We propose a continuous relative atomic density field and its spatial gradients to describe the grain boundary region with reference to the homogeneous bulk and derive the grain boundary Gibbs free energy functional. The grain boundary segregation isotherm and phase diagram are computed for a regular binary solid solution, and qualitatively benchmarked for the Pt–Au system. The relationships between the grain boundary's atomic density, excess free volume, and misorientation angle are discussed. Combining the current density-based model with available bulk thermodynamic databases enables constructing databases, phase diagrams, and segregation isotherms for grain boundaries, opening possibilities for studying and designing heterogeneous microstructures.</abstract>
    <parentTitle language="eng">RSC Advances</parentTitle>
    <enrichment key="date_peer_review">21.09.2020</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phase Diagram</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Thermodynamics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain boundary</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.2 Metallische Hochtemperaturwerkstoffe</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>59360</id>
    <completedYear/>
    <publishedYear>2024</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>6</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>233</volume>
    <type>article</type>
    <publisherName>Elsevier</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Coupling density phase field models with atomistic potentials</title>
    <abstract language="eng">A density-based phase field model is developed where the free energy functional is explicitly linked with molecular dynamics and is referred to as the Molecular Phase Field Method (MoPF). MoPF simulations involve expressing interatomic potentials in terms of density to form a density based free energy functional. Inputs to this functional are taken from atomistics such that the phase field density profile matches the corresponding density profile from atomistic simulations. We analyze our results by comparing the MoPF calculated excess interfacial energies with excess interfacial energies calculated using molecular dynamics associated with several nickel grain boundaries. Additionally, a comparison is made between our results and the interfacial energies of a \Sigma7 boundary across a variety of FCC systems simulated using density functional theory. The MoPF method is able to successfully predict grain boundary free energy trends between grain boundary and material types offering an atomistically informed mesoscale formulation for studying grain boundary physics.</abstract>
    <parentTitle language="eng">Computational Materials Science</parentTitle>
    <identifier type="doi">10.1016/j.commatsci.2023.112763</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">26.02.2024</enrichment>
    <author>David Jacobson</author>
    <author>Reza Darvishi Kamachali</author>
    <author>Gregory Thompson</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Density-based Phase-Field Modelling</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Atomistic Simulation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain Boundary</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>56274</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>12</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>933</volume>
    <type>article</type>
    <publisherName>Elsevier</publisherName>
    <publisherPlace>Lausanne</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">CALPHAD integrated grain boundary co-segregation design: Towards safe high-entropy alloys</title>
    <abstract language="eng">Along with the desire for developing novel multi-principal element alloys, also known as high-entropy alloys, the concern about their safe application is also increasingly growing. This relates to the alloys’ phase stability, in particular, the control required over unexpected phase decompositions resulting from solute segregation at grain boundaries. Yet, the mechanisms of co-segregation and grain boundary phase decomposition in multi-component alloys are rather challenging to explore. In fact, quantitative investigation of grain boundary behaviors is mostly conducted for binary and a few ternary alloys. In this work, we apply the recently introduced CALPHAD-integrated density-based formalism [RSC Advances 10 (2020) 26728-26741] for considering co-segregation phenomena in alloys with an arbitrary number of components —the term ‘co-segregation’ here refers to co-evolution and any mutual interplay among the solute atoms during their interaction with a grain boundary. Quaternary Fe-Co-Mn-Cr alloy system is studied. We present two major advances beyond previous results: First, a co-segregation-induced multi-component grain boundary spinodal decomposition is quantitatively simulated for the first time. We found that in addition to its low cohesive energy and asymmetrical mixing enthalpy due to magnetic ordering, Mn plays a leading role in triggering interfacial phase decomposition by having a relatively large, concentration-dependent atomic mobility. Second, as an alternative to grain boundary phase diagrams proposed for binary and ternary alloys, we introduce the concept of co-segregation maps for grain boundary segregation screening and design in multi-component alloys. Applying the co-segregation maps, the nonlinear Mn and Cr co-segregation are discussed. Depicted on the alloying composition and phase space, the co-segregation maps enable the required insights to guide a safer, more controlled design of high-entropy alloys.</abstract>
    <parentTitle language="eng">Journal of Alloys and Compounds</parentTitle>
    <identifier type="doi">10.1016/j.jallcom.2022.167717</identifier>
    <identifier type="issn">0925-8388</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">28.11.2022</enrichment>
    <author>Lei Wang</author>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>High-Entropy Materials</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Density-based Phase-Field Modelling</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>CALPHAD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Alloys' Safety</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>57965</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Co-segregation phenomena and stability issues in high-entropy alloys using density-based phase-field modelling</title>
    <abstract language="eng">Several recent studies have revealed that the phase decomposition in medium- and high-entropy alloys is triggered by solute segregation at grain boundaries. The chemically complex nature of these alloys already clues that such segregation in materials should be something more than the interaction between solutes and grain boundary, but also affected by the solute-solute interactions during the segregation. In fact, experiments indicate the significance of such solute-solute interaction. Yet, the mechanisms of co-segregation in multi-component alloys are rather challenging to explore and rarely studied quantitatively. Recently, a CALPHAD-integrated density-based phase-field model has been proposed for studying grain boundary phenomena. Several applications of this model have shown its expansive capacity for investigating grain boundary segregation and phase behavior.  In this talk, the applications of this model to studying co-segregation phenomena and grain boundary phase diagrams in multi-component alloys are presented ––the term ‘co-segregation’ here refers to co-evolution and any mutual interplay among the solutes and grain boundary during the segregation. In particular, the iron-based ternary and quaternary alloys are discussed. I show how a grain boundary may have its own miscibility gap and how this immiscibility can influence the co-segregation behavior. As an alternative to grain boundary phase diagrams, rather suited for binary and ternary alloys, a new concept of co-segregation maps for screening and segregation design in multi-component alloys is presented. Applying the co-segregation maps, the nonlinear Mn and Cr co-segregation in Fe-Co-Mn-Cr is discussed.</abstract>
    <enrichment key="eventName">19th International Conference on Diffusion in Solids and Liquids (DSL-2023)</enrichment>
    <enrichment key="eventPlace">Crete, Greece</enrichment>
    <enrichment key="eventStart">26.06.2023</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="InvitedTalks">1</enrichment>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>CALPHAD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Co-segregation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phase-field Simulation</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Degradationsmechanismen</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>53427</id>
    <completedYear/>
    <publishedYear>2022</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>6</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>206</volume>
    <type>article</type>
    <publisherName>Elsevier</publisherName>
    <publisherPlace>Amsterdam</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Elastic energy of multi-component solid solutions and strain origins of phase stability in high-entropy alloys</title>
    <abstract language="eng">The elastic energy of mixing for multi-component solid solutions is derived by generalizing Eshelby's sphere-in-hole model. By surveying the dependence of the elastic energy on the chemical composition and lattice misfit, we derive a lattice strain coefficient λ*. Studying several high-entropy alloys and superalloys, we propose that most solid solution multi-component alloys are stable when λ*&lt;0.16, generalizing the Hume-Rothery atomic-size rule for binary alloys. We also reveal that the polydispersity index δ, frequently used for describing strain in multi-component alloys, directly represents the elastic energy e with e=qδ², q being an elastic constant. Furthermore, the effects of (i) the number and (ii) the atomic-size distribution of constituting elements on the phase stability of high-entropy alloys were quantified. The present derivations and discussions open for richer considerations of elastic effects in high-entropy alloys, offering immediate support for quantitative assessments of their thermodynamic properties and studying related strengthening mechanisms.</abstract>
    <parentTitle language="eng">Scripta materialia</parentTitle>
    <identifier type="doi">10.1016/j.scriptamat.2021.114226</identifier>
    <identifier type="issn">1359-6462</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">25.10.2021</enrichment>
    <author>Reza Darvishi Kamachali</author>
    <author>L. Wang</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ordering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>High-entropy alloys</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Alloy design</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Strain energy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phase stability</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.2 Metallische Hochtemperaturwerkstoffe</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>56861</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>researchdata</type>
    <publisherName>Mendeley Data</publisherName>
    <publisherPlace>Oxford, UK</publisherPlace>
    <creatingCorporation>Bundesanstalt für Materialforschung und -prüfung (BAM)</creatingCorporation>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Data regarding the experimental findings compared with CALPHAD calculations of the AlMo0.5NbTa0.5TiZr refractory high entropy superalloy</title>
    <abstract language="eng">This contribution contains the raw data used to compare experimental results with thermodynamic calculations using the CALPHAD method, which is related to the research article “The AlMo0.5NbTa0.5TiZr refractory high entropy superalloy: experimental findings and comparison with calculations using the CALPHAD method” [1] , and therefore this article can be used as a basis for interpreting the data contained therein. The AlMo0.5NbTa0.5TiZr refractory superalloy was characterized in the cast and annealed condition (1400 °C for 24 h) in order to measure grain size and to identify and measure the size and area fraction of the phases present. The raw data of this article include X-ray diffraction (XRD) measurements, microstructural characterization by scanning and transmission electron microscopy (SEM and TEM), and elemental analysis by energy dispersive X-ray spectroscopy (EDX). XRD includes the determination of phases and the lattice parameters (A2, B2, and hexagonal structure). Microstructural analysis by scanning and transmission electron microscopy includes (1) identification of composition, size, and volume fraction of the present phases and (2) determination of grain size. Based on these experimental data, it is possible to identify similarities and discrepancies with the data calculated using the CALPHAD method for the alloy under study in Ref. [1] , which provides the basis for better and more efficient development of reliable databases.</abstract>
    <identifier type="doi">10.17632/d742ccty5f.4</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="ScientificResourceTypeGeneral">Datensatz</enrichment>
    <enrichment key="ScientificGeolocation">Berlin, Germany</enrichment>
    <enrichment key="RelatedIdentifier">https://nbn-resolving.org/urn:nbn:de:kobv:b43-545906</enrichment>
    <enrichment key="RelatedIdentifier">https://nbn-resolving.org/urn:nbn:de:kobv:b43-568009</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Patricia Suárez Ocano</author>
    <author>Leonardo Agudo Jácome</author>
    <author>I. Lopez-Galilea</author>
    <author>Reza Darvishi Kamachali</author>
    <author>S. G. Fries</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microstructural characterization</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Refractory high entropy alloys</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Scanning electron microscopy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Transmission electron microscopy</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.1 Mikrostruktur Design und Degradation</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="literaturgattung" number="">Graue Literatur</collection>
    <collection role="unnumberedseries" number="">Forschungsdatensätze der BAM</collection>
  </doc>
  <doc>
    <id>58225</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Application of deep learning to multi-phase-field modelling and simulation</title>
    <abstract language="eng">Recent advances in Deep Learning (DL) have significantly impacted the field of materials modelling. DL tools have been recently considered as promising tools to address the complex relationships among processing, microstructure and property of materials. The thermal stability of polycrystalline materials is a highly interesting and complex problem that could be addressed using DL techniques. The Multi-Phase-Field (MPF) method has emerged as a powerful tool for addressing grain growth phenomena from multiple perspectives. Unlike sharp-interface based methods, the MPF approach bypasses the need for detailed information on individual grains. In this work, we use DL to address issues related to MPF simulations of grain growth including numerical efficiency, computing speed, and resource consumption. This presents specific challenges for high-performance computing (HPC) due to the large datasets and complex computations required by both MPF and DL methods. We study various 3D microstructure settings with the goal of accelerating the simulation process while exploring different physical effects. In particular, the impact of grain boundary and triple junction energies on grain growth are to be investigated. The results will be presented in terms of the evolving size and shape distribution of the grains.</abstract>
    <enrichment key="eventName">Euromat 2023</enrichment>
    <enrichment key="eventPlace">Frankfurt a. M., Germany</enrichment>
    <enrichment key="eventStart">03.09.2023</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Seif Elfetni</author>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phase-Field Simulation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microstructure Evolution</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Physics-informed Neural Network</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Machine Learning</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Degradationsmechanismen</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>52337</id>
    <completedYear/>
    <publishedYear>2021</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Density-based Thermodynamics of Microstructure Defects</title>
    <abstract language="eng">Systematic microstructure design requires reliable thermodynamic descriptions and phase diagrams of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is greatly challenged by their individualistic aspects. In this talk, we present a density-based thermodynamic concept to describe defects based on available bulk thermodynamic data. Here dealing with grain boundaries (GBs), we apply this concept to compute GB (phase) diagram. Applications to segregation engineering of GBs in bulk and nanocrystalline alloys will be presented. We further develop this model to include the effect of elastic interactions due to atom size mismatch and obtain the corresponding GB (phase) diagram for the ternary Al-Cu-Li system.</abstract>
    <enrichment key="eventName">TMS 2021</enrichment>
    <enrichment key="eventPlace">Online meeting</enrichment>
    <enrichment key="eventStart">15.03.2021</enrichment>
    <enrichment key="eventEnd">18.03.2021</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Lei Wang</author>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microstrucrue Design</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Density-based Thermodynamics</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.2 Metallische Hochtemperaturwerkstoffe</collection>
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    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>64688</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>15</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>945</volume>
    <type>article</type>
    <publisherName>Elsevier B.V.</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Microstructure-based modelling of the anisotropic creep behaviour in additively manufactured INCONEL 718</title>
    <abstract language="eng">The existing gap in the adequate prediction of the microstructure-property relationships remains a significant barrier to the safe application of the additively manufactured materials. This challenge is fundamentally tied to the intricate microstructural defects that emerge during the processing. Systematic microstructure-based modelling can offer solutions to address this bottleneck.&#13;
In this work, we utilize a crystal plasticity model, developed for gamma''-strengthened Ni-base alloys and calibrated with single crystal tensile and creep tests of Inconel 718. By systematically refining the representative volume element complexity---from equiaxed to elongated grain morphologies, and from unimodal to bimodal orientation and grain size distributions---we demonstrate how each layer of structural realism contributes to the model’s predictive capacity.&#13;
Creep tests of laser-based powder bed fusion (PBF-LB/M) manufactured samples in three orientations (with the tensile axis parallel, perpendicular, and 45° tilted relative to the building direction) were performed at 650° C, accompanied by electron backscatter secondary diffraction measurements. The results of our simulations reveal that the bimodal grain morphology and crystallographical texture significantly influence the observed creep anisotropy. We show that the elongated grain structure combined with grain boundary sliding plays a major role in the creep response, specifically in tilted specimens.</abstract>
    <parentTitle language="eng">Materials Science &amp; Engineering A</parentTitle>
    <identifier type="doi">10.1016/j.msea.2025.149029</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-646884</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Kaveh Kianinejad</author>
    <author>Fabian Czediwoda</author>
    <author>U. Glatzel</author>
    <author>R. Völkl</author>
    <author>B. Stöhr</author>
    <author>Luis Ávila Calderón</author>
    <author>Sina Schriever</author>
    <author>Romeo Saliwan Neumann</author>
    <author>Bernard Fedelich</author>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Additive manufactured Ni-base superalloys</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Creep Anisotropy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Crystal plasticity</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.1 Mikrostruktur Design und Degradation</collection>
    <collection role="institutes" number="">5.2 Metallische Hochtemperaturwerkstoffe</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Degradationsmechanismen</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Additive Fertigung</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/64688/Manuscript.pdf</file>
  </doc>
  <doc>
    <id>52338</id>
    <completedYear/>
    <publishedYear>2021</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
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    <type>lecture</type>
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    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Interfacial Spinodals</title>
    <abstract language="eng">Despite their finite spatial extent, interfaces can have profound impacts on microstructure properties. This is because of their distinct phase-like properties distinguishing them from the adjacent homogeneous bulk structure. When noticed by solute atoms, interfaces can experience their own chemical phase changes. In this talk, we investigate the constrained states of chemically decomposed phases at interfaces. A density-based theory of interfaces is proposed to describe the confined chemical decomposition at general grain boundaries. Here the grain boundary is viewed as a lesser dense, defected structure with reference to the corresponding bulk structure. Using this picture, the thermodynamic origins of interfacial spinodal phenomena are revealed. We also show that transient interfacial spinodals can be activated over a large alloy composition range, enabling kinetic engineering of interfacial chemistry.</abstract>
    <enrichment key="eventName">TMS 2021</enrichment>
    <enrichment key="eventPlace">Online meeting</enrichment>
    <enrichment key="eventStart">15.03.2021</enrichment>
    <enrichment key="eventEnd">18.03.2021</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <enrichment key="InvitedTalks">0</enrichment>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microstrucrue Design</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Spinodal Decomposition</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Interfacial Spinodal</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.2 Metallische Hochtemperaturwerkstoffe</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>56348</id>
    <completedYear/>
    <publishedYear>2022</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Grain Boundary Segregation Design using CALPHAD-integrated Phase-Field Modelling</title>
    <abstract language="eng">A main source of current challenges in materials science and engineering is the ever-increasing complexity in materials chemistry and processing resulting in complex microstructures, making the assessment of process-microstructure-property-performance relations difficult, even unmanageable. Here the computational materials science is facing the same situation. In this talk, I share a viewpoint that the complexities in chemistry, processing and microstructures can be circumscribed by integrating existing knowledges of bulk thermodynamics and kinetics to the unknown thermodynamics and kinetics of microstructure elements. To this end, I discuss several successful examples on grain boundary segregation engineering how this scientific advance can be conducted. A roadmap is proposed, beginning to form on generalizing the concept of phase diagrams.</abstract>
    <enrichment key="eventName">ICAMS Advance Discussions: Advanced models for microstructure evolution – process-microstructure-property relationships</enrichment>
    <enrichment key="eventPlace">Bochum, Germany</enrichment>
    <enrichment key="eventStart">26.10.2022</enrichment>
    <enrichment key="eventEnd">26.10.2022</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="InvitedTalks">1</enrichment>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microstructure Design</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>CALPHAD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phase-Field Simulations</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Machine Learning</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phase Diagrams</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>56044</id>
    <completedYear/>
    <publishedYear>2022</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>lecture</type>
    <publisherName/>
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    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">CALPHAD integrated density-based phase diagrams and opening possibilities for grain boundary engineering</title>
    <abstract language="eng">Engineering grain boundaries demands a quantitative description of both their segregation and specific phase behavior. Recently I have proposed a density-based model for grain boundary thermodynamics that enables CALPHAD integrated derivation of grain boundary phase diagrams, broadly applied now in studying various alloys. Combining this model with experimental investigations, in this talk, new aspects of interfacial segregation and phase transformation revealed in polycrystalline alloys are discussed. The effect of elastic interaction on grain boundary phase behavior is incorporated. We consider Al alloys and novel high-entropy alloys and discuss a general strategy for grain boundary engineering.</abstract>
    <enrichment key="eventName">18th Discussion Meeting on Thermodynamics of Alloys (TOFA)</enrichment>
    <enrichment key="eventPlace">Krakow, Poland</enrichment>
    <enrichment key="eventStart">12.09.2022</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="InvitedTalks">1</enrichment>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>CALPHAD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microstructure Design</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Materials Modelling</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
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    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="literaturgattung" number="">Präsentation</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>56160</id>
    <completedYear/>
    <publishedYear>2022</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>242</volume>
    <type>article</type>
    <publisherName>Elsevier Ltd.</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Grain boundary structural variations amplify segregation transition and stabilize co-existing spinodal interfacial phases</title>
    <abstract language="eng">Grain boundaries (GBs)’s role in determining the functional and mechanical properties of polycrystalline materials is inscribed in both their structure and chemistry. Upon solute segregation, the structure and composition of a GB can change concurrently. We study the co-evolution of GB’s structure and segregation by enhancing the density-based phase-field model to account for the in-plane structural variations in the GB. Significant mutual coupling is revealed between the GB’s chemical and structural states during Mn segregation in Fe-Mn alloys. We found that the structural degrees of freedom in a GB (the ability of the GB structure to respond to the chemical variation) amplifies Mn segregation transition, even when the GB structure stays unchanged. When the GB structure is not uniform, that is the usual case, the coupling between GB structure and segregation evolution also enables the spinodally formed low- and high-Mn phases (upon segregation transition) to co-exist within the GB region. These findings explain the stabilizing mechanism of pronounced interfacial segregation fluctuations, experimentally evidenced in Fe-Mn GBs, and give new insights on the structural sensitivity of GBs’ segregation phenomena and the mutual chemo-structural interplay.</abstract>
    <parentTitle language="eng">Acta Materialia</parentTitle>
    <identifier type="doi">10.1016/j.actamat.2022.118446</identifier>
    <identifier type="issn">1359-6454</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">30.01.2023</enrichment>
    <enrichment key="PaperofMonth">1</enrichment>
    <author>Theophilus Wallis</author>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain boundary engineering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Segregation engineering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain boundary structure</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Fe-Mn steels</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Degradationsmechanismen</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
  </doc>
  <doc>
    <id>65487</id>
    <completedYear/>
    <publishedYear>2026</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>14</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>305</volume>
    <type>article</type>
    <publisherName>Elsevier Inc.</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Linking atomistic and phase-field modeling of grain boundaries I: Coarse-graining atomistic structures</title>
    <abstract language="eng">The longstanding gap between atomistic and mesoscale simulations partly lies in the absence of a direct, physically grounded connection between atomic structure and mesoscale fields. In this work, we present a robust coarse-graining approach to systematically investigate the connection between phase-field and atomistic simulations of grain boundaries (GBs). The atomistic structures of 408 GBs in BCC-Fe and -Mo were studies to compute and analyze a continuous atomic density field. We discover a fundamental relationship between the GB density---defined as the average atomic density at the GB plane---and the GB excess free volume, an integral property of the boundary. An almost perfect linear correlation between the GB atomic density and GB excess free volume is identified. We also show that the width of BCC GBs, when scaled by the lattice constant, approaches a universal constant value. The relationships among GB density, width, and energy are systematically examined for various GB planes, and the GB energy--density correlations are classified with respect to GB types. It turns out that the atomic planes forming the GB strongly influence both the GB density and excess volume. The current results establish a dependable framework to bridge across scales, enabling density-based phase-field modeling of GBs with atomistic fidelity and enhancing the predictive reliability of mesoscale simulations.</abstract>
    <parentTitle language="eng">Acta Materialia</parentTitle>
    <identifier type="issn">1359-6454</identifier>
    <identifier type="doi">10.1016/j.actamat.2025.121786</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-654872</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <enrichment key="date_peer_review">11.02.2026</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Theophilus Wallis</author>
    <author>Sutatch Ratanaphan</author>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Density-based model</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain boundary structure</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain boundary thermodynamic</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Atomistic simulations</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/65487/LinkingAtomisticAndPhaseFieldModelingPartI_.pdf</file>
  </doc>
  <doc>
    <id>65490</id>
    <completedYear/>
    <publishedYear>2026</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>17</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>305</volume>
    <type>article</type>
    <publisherName>Elsevier</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Linking atomistic and phase-field modeling of grain boundaries II: Incorporating atomistic potentials into free energy functional</title>
    <abstract language="eng">The density-based phase-field model for grain boundary (GB) thermodynamics and kinetics has offered a broad range of applications in alloy and microstructure design. Originally, this model is based on a potential energy terms that is connected to the cohesive energy of a given substance. A more rigorous approach, however, is a full consideration of an interatomic potential over the possible range of distance and therefore density. In Manuscript I of this series, we developed and thoroughly analyzed the coarse-graining of atomistic GB structures. In this work (Manuscript II), we complete the coupling between atomic and mesoscale modeling of GBs by incorporating the full interatomic potentials into the density-based free energy functional. Using GB energies calculated from atomistic simulations, the coarse-graining approach and the atomistic-integrated density-based Gibbs free energy, we effectively evaluate the density gradient energy coefficient. We found that coupling the density-based model with atomistic potentials reveal physically-sound trends in the GB equilibrium properties. A universal equation was derived to describe the potential energy contribution to the GB energy and the gradient energy coefficient for BCC-Fe and -Mo GBs, similar to the universal equation for GB excess free volume presented in Manuscript I. The proposed approach provides a mesoscale density-based model rooted in atomic-scale characteristics for reliable predictions of GB properties.</abstract>
    <parentTitle language="eng">Acta Materialia</parentTitle>
    <identifier type="issn">1359-6454</identifier>
    <identifier type="doi">10.1016/j.actamat.2025.121787</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-654904</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">11.02.2026</enrichment>
    <enrichment key="opus.doi.autoCreate">false</enrichment>
    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Theophilus Wallis</author>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Density-based model</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phase-field</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain boundary structure</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain boundary thermodynamics</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.5 Materialmodellierung</collection>
    <collection role="themenfelder" number="">Material</collection>
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    <title language="eng">Giant segregation transition as origin of liquid metal embrittlement in the Fe-Zn system</title>
    <abstract language="eng">A giant Zn segregation transition is revealed using CALPHAD-integrated density-based modeling of segregation into Fe grain boundaries (GBs). The results show that above a threshold of only a few atomic percent Zn in the alloy, a substantial amount of up to 60 at.% Zn can segregate to the GB. We found that the amount of segregation abruptly increases with decreasing temperature, while the Zn content in the alloy required for triggering the segregation transition decreases. Direct evidence of the Zn segregation transition is obtained using high-resolution scanning transmission electron microscopy. Base on the model, we trace the origin of the segregation transition back to the low cohesive energy of Zn and a miscibility gap in Fe-Zn GB, arising from the magnetic ordering effect, which is confirmed by ab-initio calculations. We also show that the massive Zn segregation resulting from the segregation transition greatly assists with liquid wetting and reduces the work of separation along the GB. The current predictions suggest that control over Zn segregation, by both alloy design and optimizing the galvanization and welding processes, may offer preventive strategies against liquid metal embrittlement.</abstract>
    <parentTitle language="eng">Scripta Materialia</parentTitle>
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    <licence>Creative Commons - CC BY-NC-ND - Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International</licence>
    <author>Reza Darvishi Kamachali</author>
    <author>Theophilus Wallis</author>
    <author>Yuki Ikeda</author>
    <author>U. Saikia</author>
    <author>A. Ahmadian</author>
    <author>C. Liebscher</author>
    <author>Tilmann Hickel</author>
    <author>Robert Maaß</author>
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      <value>CALPHAD</value>
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      <value>Microstructure Design</value>
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      <value>Grain boundary engineering</value>
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      <value>Steels</value>
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      <language>eng</language>
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      <value>Density-based Model</value>
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    <subject>
      <language>eng</language>
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      <value>Segregation Engineering</value>
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    <file>https://opus4.kobv.de/opus4-bam/files/58429/RDK_Giant_Seg._Trans._Origin_of_LME.pdf</file>
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    <title language="eng">Density-based phase field modelling of the interplay between grain boundary segregation transition and structure</title>
    <abstract language="eng">Grain boundary (GB) chemical and structural variations can significantly influence materials performance. The former is generally ascribed to the structural gradient between the grain and GB.  While GB segregation may be accompanied by chemical and structural variations, clear insights about the GB’s thermodynamic phase behaviour upon coupling between its chemistry and structure is lacking. Using the CALPHAD integrated density-based phase field model, we study the co-evolution of GB’s structure and segregation in Fe-Mn alloys. We found that the GB segregation transition is amplified if its structure can respond to chemical variation. Additionally, the coupling between GB structural and segregation evolution was found to enable co-existence of the spinodally formed low- and high-Mn phases within the GB. In the light of atomistic simulations, we expand on investigating the correlation between the parameters that characterise the GB density map with GB properties.</abstract>
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    <publishedYear>2025</publishedYear>
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    <title language="eng">On the preference of liquid-metal embrittlement along high-angle grain-boundaries in galvanized steels</title>
    <abstract language="eng">Focusing on the early stages of liquid-metal embrittlement (LME) of Zinc (Zn) coated advanced high-strength steels, we show that the Zn infiltration path prior to grain-boundary decohesion and therefore cracking distinctly follows high-angle grain boundaries (HAGBs). This selective transport prior to LME-induced microcracking rationalizes the experimentally observed post-mortem cracking along martensitic HAGBs. We discuss the selective Zn transport and GB-weakening in terms of an misorientation-angle dependent atomic density and diffusivity, and its effect on GB-segregation.</abstract>
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