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    <volume>296</volume>
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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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    <enrichment key="date_peer_review">16.07.2025</enrichment>
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    <licence>Creative Commons - CC BY-NC - Namensnennung - Nicht kommerziell 4.0 International</licence>
    <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>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>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="literaturgattung" number="">Verlagsliteratur</collection>
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    <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/63414/ThermodynamicsofLMEinFeZn_.pdf</file>
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  <doc>
    <id>64688</id>
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    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
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    <edition/>
    <issue/>
    <volume>945</volume>
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    <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>
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    <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>
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    <collection role="themenfelder" number="">Degradationsmechanismen</collection>
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    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/64688/Manuscript.pdf</file>
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    <publishedYear>2025</publishedYear>
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    <language>eng</language>
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    <volume>265</volume>
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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>
    <parentTitle language="eng">Scripta Materialia</parentTitle>
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Published by Elsevier Inc. on behalf of Acta Materialia Inc.","name":"copyright","label":"Copyright"}],"article-number":"116723"}}</enrichment>
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    <author>Yuki Ikeda</author>
    <author>Seungchang Han</author>
    <author>Theophilus Wallis</author>
    <author>Reza Darvishi Kamachali</author>
    <author>Robert Maaß</author>
    <subject>
      <language>eng</language>
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      <value>Liquid-metal embrittlement</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Advanced high-strength steels</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain boundaries</value>
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    <title language="eng">Segregation-induced hydrogen embrittlement in titanium</title>
    <abstract language="eng">Although titanium offers an optimal combination of strength, low weight, and toughness for various applications, it suffers from a drawback: loss of ductility upon exposure to hydrogen. In this work, we couple CALPHAD-integrated density-based thermodynamic modelling of hydrogen segregation with an experimentally calibrated fracture model to investigate its on crack propagation in titanium. Here we propose to model the crack propagation path as a quasi-interface with slightly opened structure and reduced atomic density, enabling interstitial hydrogen segregation. The atomic density is then directly linked with the damage parameter. We found that hydrogen segregation in titanium undergoes a significant transition such that above a threshold of only few atomic percent hydrogen in the solid solution, the interfacial hydrogen concentration exceeds 20 at.%. Integrating this information into our fracture model, the material damage evolution could be explained by a segregation-affected Griffith crack energy, resulting in material decohesion. We found that the segregation transition and subsequent embrittlement effects are critically sensitive to the temperature in the system. The present results suggest a mechanism underlying the sudden loss of fracture toughness during crack propagation, in relation to the ductile-to-brittle transition observed in titanium alloys exposed to hydrogen. The proposed CALPHAD-integrated chemo-mechanical framework can be further generalised for studying more complex failure mechanisms in various materials.</abstract>
    <parentTitle language="eng">Materialia</parentTitle>
    <identifier type="issn">2589-1529</identifier>
    <identifier type="doi">10.1016/j.mtla.2025.102411</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-655451</identifier>
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    <enrichment key="date_peer_review">23.02.2026</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Rainer Falkenberg</author>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Segregation transition</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Hydrogen embrittlement</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Titanium alloys</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Crack propagation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ductile-to-brittle transition</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
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    <file>https://opus4.kobv.de/opus4-bam/files/65545/1-s2.0-S258915292500078X-main.pdf</file>
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    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
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    <publisherName>Zenodo</publisherName>
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    <title language="eng">Split Hopkinson Pressure Bar (SHPB) investigations of steel S355 specimens and complementary characterization methods</title>
    <abstract language="eng">The workbook SHPB_S355.xlsx contains in the main spreadsheet S355_TestOverview an overview on the S355 specimens, which were tested in Split Hopkinson Pressure Bar (SHPB) and complementary quasi-static (QS) tests. The tests were conducted with notched hat-shaped specimens without a notch offset (S355_TestOverview/column geometry: “no offset”) and a small notch offset of x=0.35 mm (S355_TestOverview/column geometry: “offset”), cf. Fig. 1 [1].  Furthermore, for selected specimens, links are provided to DIC and bar strain measurement files as well as to evaluations from further characterization methods (microhardness, EBSD). For the boundary conditions at the SHPB projectile impact, the pressures of the compressor p, driving the projectile, and the associated projectile impact velocities are provided in SHPB_S355.xlsx.&#13;
&#13;
The DIC displacement measurements are provided in FurtherMeasurements/DIC with frame output times in the file labels, which are associated with an imaginary trigger at the left end of the shortened incident bar (length 300 mm), which is considered within the SHPB simulation setup, see [1]. Furthermore, the DIC reference coordinate systems are provided as COS.jpg files in the respective DIC folders. &#13;
&#13;
Starting from the strain signals at the bars, captured by strain gauges at the incident (file name BC_Inc) and transmission bar (BC_Trans), displacement boundary conditions (which are provided for the tests in FurtherMeasurements/BarDisplBCs) are calculated by eq. (12) in [1], incorporating the acoustic velocity equal to 4639 m/s at the bars and a correction factor. Fig. 1 shows the shear specimen geometry (lengths in mm) with the offset of the notches x.&#13;
&#13;
For the quasi-static tests force(displacements)-values are directly provided in FurtherMeasurements/Fu_curves, which are considered from the relative displacements of the specimens, evaluated by DIC.&#13;
&#13;
The Vickers microhardness (HV 0.01) distribution across the shear localization zone was assessed by QNESS 60A+ EVO (DIN EN ISO 6507-1) for quasi-statically and dynamically tested specimens, applying the small notch offset, such that the specimens did not fail in the localization region. Therefore, raw data is provided in FurtherMeasurements/Microhardness. For fitting the microhardness distribution perpendicularly to the shear bands (as i.e. provided for the SHPB specimen in [1]), representative microhardness profiles were considered. Similarly for specimens with the small notch offset, EBSD data on dynamic and quasi-static tests is provided in FurtherMeasurements/EBSD. The grain size distributions for positions at the notch and the undeformed region are included in the subdirectory ./GrainLists_Shortened and EBSD images in the PowerPoint Presentations. Further information as the sizes and misorientations of the single grains, is incorporated in the subfolders  ./GrainLists_FurtherInf.</abstract>
    <identifier type="doi">10.5281/zenodo.17591439</identifier>
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    <enrichment key="ScientificDateCreatedEnd">12.11.2025</enrichment>
    <enrichment key="ScientificGeolocation">Berlin, Germany</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Stefan Jentzsch</author>
    <author>Daniel Stock</author>
    <author>Ralf Häcker</author>
    <author>Birgit Skrotzki</author>
    <author>Reza Darvishi Kamachali</author>
    <author>Dietmar Klingbeil</author>
    <author>Vitaliy Kindrachuk</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Adiabatic shear bands</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Split Hopkinson pressure bar</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Digital image correlation</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="institutes" number="">9 Komponentensicherheit</collection>
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    <collection role="unnumberedseries" number="">Forschungsdatensätze der BAM</collection>
    <collection role="institutes" number="">9.6 Additive Fertigung metallischer Komponenten</collection>
  </doc>
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    <language>eng</language>
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    <issue/>
    <volume>176</volume>
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    <publisherName>Elsevier</publisherName>
    <publisherPlace>Amsterdam</publisherPlace>
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    <title language="eng">PINNs-MPF: A Physics-Informed Neural Network framework for Multi-Phase-Field simulation of interface dynamics</title>
    <abstract language="eng">We present PINNs-MPF framework, an application of Physics-Informed Neural Networks (PINNs) to handle Multi-Phase-Field (MPF) simulations of microstructure evolution. A combination of optimization techniques within PINNs and in direct relation to MPF method are extended and adapted. The numerical resolution is realized through a multi-variable time-series problem by using fully discrete resolution. Within each interval, space, time, and phases/grains are treated separately, constituting discrete subdomains. PINNs-MPF is equipped with an extended multi-networking (parallelization) concept to subdivide the simulation domain into multiple batches, with each batch associated with an independent NN trained to predict the solution. To ensure continuity across the spatio-temporal-phasic subdomains, a Master NN efficiently is to handle interactions among the multiple networks and facilitates the transfer of learning. A pyramidal training approach is proposed to the PINN community as a dual-impact method: to facilitate the initialization of training when dealing with multiple networks, and to unify the solution through an extended transfer of learning. Furthermore, a comprehensive approach is adopted to specifically focus the attention on the interfacial regions through a dynamic meshing process, significantly simplifying the tuning of hyper-parameters, serving as a key concept for addressing MPF problems using machine learning. We perform a set of systematic simulations that benchmark foundational aspects of MPF simulations, i.e., the curvature-driven dynamics of a diffuse interface, in the presence and absence of an external driving force, and the evolution and equilibrium of a triple junction. The proposed PINNs-MPF framework successfully reproduces benchmark tests with high fidelity and Mean Squared Error (MSE) loss values ranging from 10^−6 to 10^−4 compared to ground truth solutions.</abstract>
    <parentTitle language="eng">Engineering Analysis with Boundary Elements</parentTitle>
    <identifier type="doi">10.1016/j.enganabound.2025.106200</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-629740</identifier>
    <identifier type="issn">0955-7997</identifier>
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    <enrichment key="date_peer_review">30.04.2025</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Seif Elfetni</author>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Machine learning</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>PINNs</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phase-field method</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microstructure evolution</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Parallel training</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Neural networks</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
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    <file>https://opus4.kobv.de/opus4-bam/files/62974/PINNs_MPF_2025.pdf</file>
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    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>4</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>24</volume>
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    <title language="eng">PINNs-MPF: An Efficient Physics-Informed Machine Learning-based Solver for Multi-Phase-Field Simulations using Tensorflow</title>
    <abstract language="eng">This paper introduces PINNs-MPF, a novel Machine Learning-based solver designed for Multi-Phase-Field (MPF) and diffuse interface simulations, offering innovative approaches to address complex challenges in addressing microstructure evolution in polycrystalline materials using Machine Learning. The framework not only surpasses current limitations in handling multi-phase problems but also allows for potential upscaling to tackle more intricate scenarios. Developed in Python, the related code leverages optimized libraries like TensorFlow, showcasing efficiency and potential scalability in materials science and engineering simulations. This framework, integrating advanced techniques such as multi-networking and training optimization, setting a new standard in predictive capabilities and understanding complex physical phenomena.</abstract>
    <parentTitle language="eng">Software Impacts</parentTitle>
    <identifier type="doi">10.1016/j.simpa.2025.100753</identifier>
    <identifier type="issn">2665-9638</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-631917</identifier>
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    <licence>Creative Commons - CC BY-NC - Namensnennung - Nicht kommerziell 4.0 International</licence>
    <author>Seifallah Elfetni</author>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Machine Learning</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microstructure Simulation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Phase Field</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
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    <file>https://opus4.kobv.de/opus4-bam/files/63191/PINNs-MPF_SoftwareImpacts_2025.pdf</file>
  </doc>
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    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
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    <pageFirst>1</pageFirst>
    <pageLast>21</pageLast>
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    <type>article</type>
    <publisherName>Springer Science + Business Media</publisherName>
    <publisherPlace>Dordrecht [u.a.]</publisherPlace>
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    <title language="eng">High‑throughput investigation of grain boundary segregation landscape in the Fe–Ni–Cr system</title>
    <abstract language="eng">Understanding phase stability in multicomponent alloy systems, particularly at internal interfaces, remains a major challenge in materials science. Grain boundary (co-)segregation is a critical factor influencing interfacial stability, often leading to microstructural degradation and safety concerns. In this study, we investigate segregation behavior in the face-centered cubic (FCC) Fe–Ni–Cr alloy system, a foundational system for many steels, superalloys, and high-entropy alloys. CALPHAD-integrated density-based phase-field model is extended to compute the segregation of Fe, Ni, and Cr at grain boundaries as a function of the bulk composition, with the relative GB density serving as a key parameter representing grain boundary character. A high-throughput computational screening is performed across the stable compositional space at 723 K, 1023 K, and 1323 K. The results reveal a rich and temperature-sensitive segregation landscape, with element-specific enrichment and depletion patterns that vary with alloy composition. Notably, opposite segregation trends between Ni and Cr, and frequent co-segregation of Fe and Ni, are observed at lower temperatures. The developed framework captures the coupled effects of temperature, chemical interactions, grain boundary structure, and enthalpy-entropy compensation on segregation and GB phase stability. The origin and implications of these phenomena are discussed in terms of the underlying thermodynamic driving forces.</abstract>
    <parentTitle language="eng">Journal of Materials Science</parentTitle>
    <identifier type="doi">10.1007/s10853-025-11717-5</identifier>
    <identifier type="issn">1573-4803</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-646404</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">17.11.2025</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Jegatheesan Murugan</author>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Segregation Engineering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Grain boundary segregation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Thermodynamics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>CALPHAD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Fe--Ni--Cr alloys</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/64640/JMurugan_RDK_High-throughput_GB_segregation_FeNiCr.pdf</file>
  </doc>
  <doc>
    <id>64333</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>18</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>44</volume>
    <type>article</type>
    <publisherName>Elsevier</publisherName>
    <publisherPlace>Amsterdam, Niederlande</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Incorporating elasticity into the thermodynamics and phase diagrams of multi-component systems</title>
    <abstract language="eng">Elastic energy plays a critical role in determining phase stability in compositionally complex alloys. However, quantifying elastic contributions in multi-component systems and incorporating them into phase diagram construction remain challenging. In this study, we present a generalized elastic energy formalism tailored for multi-component alloys, which can be directly and efficiently integrated with CALPHAD thermodynamic databases and existing frameworks such as Thermo-Calc (Andersson et al., 2002), Pandat (Cao et al., 2009) or FactSage (Bale et al., 2016). This elasticity formalism can also be introduced as a post-processing layer in open-source software such as pyCALPHAD (Otis and Liu, 2017) and Kawin (Ury et al., 2023) , enabling elastic assessments in multi-component systems. We apply our framework for constructing the phase diagram of quinary Fe–Mn–Ni–Co–Cu alloy system, utilizing convex hull and Hessian matrix under elastic considerations. Our results reveal that incorporating elastic energy leads to an expansion of both the spinodal region and the miscibility gap. These are governed by the intricate interplay of chemical and elastic driving forces: We found that Mn and Ni contribute strongly to chemical stabilization, while Cu and Co tend to destabilize the alloy, especially at low Mn concentrations. The stabilizing effect of Fe is also pronounced in Mn-deficient regions. Acting as a destabilizing factor, the elastic energy is primarily driven by the presence of Mn, underscoring its multifaceted role in thermodynamic stability. In Mn-rich compositions, Cu markedly reduces the elastic energy contribution. Combined with CALPHAD infrastructures, the current framework offers a practical pathway to improve the predictive accuracy of phase stability and transformations in complex multi-component alloys.</abstract>
    <parentTitle language="eng">Materialia</parentTitle>
    <identifier type="issn">2589-1529</identifier>
    <identifier type="doi">10.1016/j.mtla.2025.102546</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-643339</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">20.10.2025</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Niklas Marschall</author>
    <author>Jegatheesan Murugan</author>
    <author>Reza Darvishi Kamachali</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Elastic energy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>HEA</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>CALPHAD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Elastic spinodal</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Elastic miscibility gap</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Elastic phase diagram</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/64333/marschall_incorporating_2025.pdf</file>
    <file>https://opus4.kobv.de/opus4-bam/files/64333/marschall_incorporating_2025_sm.pdf</file>
  </doc>
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