Dokument-ID Dokumenttyp Autoren/innen Persönliche Herausgeber/innen Haupttitel Abstract Auflage Verlagsort Verlag Herausgeber (Institution) Erscheinungsjahr Titel des übergeordneten Werkes Jahrgang/Band ISBN Veranstaltung Veranstaltungsort Beginndatum der Veranstaltung Enddatum der Veranstaltung Ausgabe/Heft Erste Seite Letzte Seite URN DOI Lizenz Datum der Freischaltung OPUS4-55218 Zeitschriftenartikel Darvishi Kamachali, Reza Melting upon Coalescence of Solid Nanoparticles The large surface-to-volume ratio of nanoparticles is understood to be the source of many interesting phenomena. The melting temperature of nanoparticles is shown to dramatically reduce compared to bulk material. Yet, at temperatures below this reduced melting point, a liquid-like atomic arrangement on the surface of nanoparticles is still anticipated to influence its properties. To understand such surface effects, here, we study the coalescence of Au nanoparticles of various sizes using molecular dynamics simulations. Analysis of the potential energy and Lindemann index distribution across the nanoparticles reveals that high-energy, high-mobility surface atoms can enable the coalescence of nanoparticles at temperatures much lower than their corresponding melting point. The smaller the nanoparticles, the larger the difference between their melting and coalescence temperatures. For small enough particles and/or elevated enough temperatures, we found that the coalescence leads to a melting transition of the two nominally solid nanoparticles, here discussed in relation to the heat released due to the surface reduction upon the coalescence and the size dependence of latent heat. Such discontinuous melting transitions can lead to abrupt changes in the properties of nanoparticles, important for their applications at intermediate temperatures. MDPI 2022 Solids 3 2 361 373 urn:nbn:de:kobv:b43-552183 10.3390/solids3020025 https://creativecommons.org/licenses/by/4.0/deed.de 2022-07-11 OPUS4-56274 Zeitschriftenartikel Wang, Lei; Darvishi Kamachali, Reza CALPHAD integrated grain boundary co-segregation design: Towards safe high-entropy alloys 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. Lausanne Elsevier 2023 Journal of Alloys and Compounds 933 1 12 10.1016/j.jallcom.2022.167717 2022-11-16 OPUS4-56160 Zeitschriftenartikel Wallis, Theophilus; Darvishi Kamachali, Reza Grain boundary structural variations amplify segregation transition and stabilize co-existing spinodal interfacial phases 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. Elsevier Ltd. 2022 Acta Materialia 242 10.1016/j.actamat.2022.118446 2022-11-03 OPUS4-56348 Vortrag Darvishi Kamachali, Reza Grain Boundary Segregation Design using CALPHAD-integrated Phase-Field Modelling 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. 2022 ICAMS Advance Discussions: Advanced models for microstructure evolution – process-microstructure-property relationships Bochum, Germany 26.10.2022 26.10.2022 2022-11-22 OPUS4-54590 Zeitschriftenartikel Suárez Ocano, Patricia; Fries, S. G.; Lopez-Galilea, I.; Darvishi Kamachali, Reza; Roik, J.; Agudo Jácome, Leonardo The AlMo0.5NbTa0.5TiZr refractory high entropy superalloy: Experimental findings and comparison with calculations using the CALPHAD method Detailed microstructural characterization of the AlMo0.5NbTa0.5TiZr refractory high entropy superalloy in the as-cast state is reported for first time and compared with the state annealed at 1400 oC for 24 h. The former shows a dendritic structure, with a mixture of A2/B2 phases < 20 nm in both the dendritic and interdendritic regions. A mostly amorphous phase, rich in Al and Zr, is found within the interdendritic region. The annealed state reproduced the combination of A2/B2/Al-Zr-rich phases reported previously. Calculations from two relevant ThermoCalc databases were compared with the experimental results. Equilibrium calculations were compared with results for the annealed alloy, whereas solidification paths calculated using Scheil-Gulliver model were used for comparison with the as-cast alloy. A previously hypothesized spinodal decomposition during cooling as the mechanism responsible for the patterned A2/B2 microstructure is confirmed via the CALPHAD calculations, pointing to its use as an efficient design tool for such alloys. Finally, the comparison between the experimental and computational findings allowed better understanding the solidification path and equilibrium stability of this alloy, giving a base to make better decisions on the field of new refractory superalloy design. Amsterdam Elsevier 2022 Materials and design 217 1 13 urn:nbn:de:kobv:b43-545906 10.1016/j.matdes.2022.110593 https://creativecommons.org/licenses/by-nc-nd/4.0/deed.de 2022-04-04 OPUS4-54304 Zeitschriftenartikel Zhou, X.; Wei, Y.; Kühbach, M.; Zhao, H.; Vogel, F.; Darvishi Kamachali, Reza; Thompson, G. B.; Raabe, D.; Gault, B. Revealing in-plane grain boundary composition features through machine learning from atom probe tomography data Grain boundaries (GBs) are planar lattice defects that govern the properties of many types of polycrystalline materials. Hence, their structures have been investigated in great detail. However, much less is known about their chemical features, owing to the experimental difficulties to probe these features at the atomic length scale inside bulk material specimens. Atom probe tomography (APT) is a tool capable of accomplishing this task, with an ability to quantify chemical characteristics at near-atomic scale. Using APT data sets, we present here a machine-learning-based approach for the automated quantification of chemical features of GBs. We trained a convolutional neural network (CNN) using twenty thousand synthesized images of grain interiors, GBs, or triple junctions. Such a trained CNN automatically detects the locations of GBs from APT data. Those GBs are then subjected to compositional mapping and analysis, including revealing their in-plane chemical decoration patterns. We applied this approach to experimentally obtained APT data sets pertaining to three case studies, namely, Ni-P, Pt-Au, and Al-Zn-Mg-Cu alloys. In the first case, we extracted GB specific segregation features as a function of misorientation and coincidence site lattice character. Secondly, we revealed interfacial excesses and in-plane chemical features that could not have been found by standard compositional analyses. Lastly, we tracked the temporal evolution of chemical decoration from early-stage solute GB segregation in the dilute limit to interfacial phase separation, characterized by the evolution of complex composition patterns. This machine-learning-based approach provides quantitative, unbiased, and automated access to GB chemical analyses, serving as an enabling tool for new discoveries related to interface thermodynamics, kinetics, and the associated chemistry-structure-property relations. Amsterdam Elsevier 2022 Acta materialia 226 1 15 urn:nbn:de:kobv:b43-543049 10.1016/j.actamat.2022.117633 https://creativecommons.org/licenses/by-nc-nd/4.0/deed.de 2022-02-11 OPUS4-53058 Zeitschriftenartikel Wang, Lei; Darvishi Kamachali, Reza Incorporating elasticity into CALPHAD-informed density-based grain boundary phase diagrams reveals segregation transition in Al-Cu and Al-Cu-Mg alloys 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. Elsevier B.V. 2021 Acta Materialia 199 110717 10.1016/j.commatsci.2021.110717 2021-08-04 OPUS4-53556 Vortrag Darvishi Kamachali, Reza; Wang, Lei; Lin, L. L.; Manzoni, Anna Maria; Skrotzki, Birgit; Thompson, G. B. CALPHAD-informed density-based grain boundary thermodynamics The Gibbs free energy of a grain boundary is a complex thermodynamic function of temperature, pressure, and composition. These complexities add to the intrinsic crystallographic and chemical constraints imposed by the adjacent bulk phase. Recently we have proposed a density-based model for assessing grain boundary thermodynamics that enables a CALPHAD-informed description of the grain boundary. As such, the Gibbs free energy of the grain boundary is directly linked with available CALPHAD thermodynamic data. In this talk, new aspects of interfacial segregation and phase transformation are revealed by benchmarking the current model for various experimental cases, including several steels, high-entropy alloys and aluminum alloys. The effects of elastic interactions on the grain boundary segregation and the application of the model to a nanocrystalline Pt-Au alloy, with numerous grain boundaries of various characters, will be discussed. 2021 DPG (Deutsche Physiker Gesellschaft) Online meeting 27.09.2021 01.10.2021 2021-10-20 OPUS4-52220 Zeitschriftenartikel Wang, Lei; Darvishi Kamachali, Reza Density-based grain boundary phase diagrams: Application to Fe-Mn-Cr, Fe-Mn-Ni, Fe-Mn-Co, Fe-Cr-Ni and Fe-Cr-Co alloy systems Phase diagrams are the roadmaps for designing bulk phases. Similar to bulk, grain boundaries can possess various phases, but their phase diagrams remain largely unknown. Using a recently introduced density-based model, here we devise a strategy for computing multi-component grain boundary phase diagrams based on available bulk (CALPHAD) thermodynamic data. Fe-Mn-Cr, Fe-Mn-Ni, Fe-Mn-Co, Fe-Cr-Ni and Fe-Cr-Co alloy systems, as important ternary bases for several trending steels and high-entropy alloys, are studied. We found that despite its solute segregation enrichment, a grain boundary can have lower solubility limit than its corresponding bulk, promoting an interfacial chemical decomposition upon solute segregation. This is revealed here for the Fe-Mn-base alloy systems. The origins of this counter-intuitive feature are traced back to two effects, i.e., the magnetic ordering effect and the low cohesive energy of Mn solute element. Different aspects of interfacial phase stability and GB co-segregation in ternary alloys are investigated as well. We show that the concentration gradient energy contributions reduce segregation level but increase grain boundary solubility limit, stabilizing the GB against a chemical decomposition. Density-based grain boundary phase diagrams offer guidelines for systematic investigation of interfacial phase changes with applications to microstructure defects engineering. Elsevier Ltd. 2021 Acta Materialia 207 116668 urn:nbn:de:kobv:b43-522207 10.1016/j.actamat.2021.116668 https://creativecommons.org/licenses/by/4.0/deed.de 2021-03-04 OPUS4-52267 Zeitschriftenartikel Ta, N.; Bilal, M. U.; Häusler, I.; Saxena, A.; Lin, Y.-Y.; Schleifer, F.; Fleck, M.; Glatzel, U.; Skrotzki, Birgit; Darvishi Kamachali, Reza Simulation of the θ′ Precipitation Process with Interfacial Anisotropy Effects in Al-Cu Alloys The effects of anisotropic interfacial properties and heterogeneous elasticity on the growth and ripening of plate-like θ′-phase (Al2Cu) in Al-1.69 at.% Cu alloy are studied. Multi-phase-field simulations are conducted and discussed in comparison with aging experiments. The precipitate/matrix interface is considered to be anisotropic in terms of its energy and mobility. We find that the additional incorporation of an anisotropic interfacial mobility in conjunction with the elastic anisotropy result in substantially larger aspect ratios of the precipitates closer to the experimental observations. The anisotropy of the interfacial energy shows comparably small effect on the precipitate's aspect ratio but changes the interface's shape at the rim. The effect of the chemo-mechanical coupling, i.e., the composition dependence of the elastic constants, is studied as well. We show that the inverse ripening phenomenon, recently evidenced for δ' precipitates in Al-Li alloys (Park et al. Sci. Rep. 2019, 9, 3981), does not establish for the θ′ precipitates. This is because of the anisotropic stress fields built around the θ′ precipitates, stemming from the precipitate's shape and the interaction among different variants of the θ′ precipitate, that disturb the chemo-mechanical effects. These results show that the chemo-mechanical effects on the precipitation ripening strongly depend on the degree of sphericity and elastic isotropy of the precipitate and matrix phases. MDPI 2021 Materials 14 5 1280 urn:nbn:de:kobv:b43-522672 10.3390/ma14051280 https://creativecommons.org/licenses/by/4.0/deed.de 2021-03-15 OPUS4-52274 Zeitschriftenartikel Lin, Y.-Y.; Schleifer, F.; Holzinger, M.; Ta, N.; Skrotzki, Birgit; Darvishi Kamachali, Reza; Glatzel, U.; Fleck, M. Quantitative Shape-Classification of Misfitting Precipitates during Cubic to Tetragonal Transformations: Phase-Field Simulations and Experiments The effectiveness of the mechanism of precipitation strengthening in metallic alloys depends on the shapes of the precipitates. Two different material systems are considered: tetragonal γ′′ precipitates in Ni-based alloys and tetragonal θ′ precipitates in Al-Cu-alloys. The shape formation and evolution of the tetragonally misfitting precipitates was investigated by means of experiments and phase-field simulations. We employed the method of invariant moments for the consistent shape quantification of precipitates obtained from the simulation as well as those obtained from the experiment. Two well-defined shape-quantities are proposed: (i) a generalized measure for the particles aspect ratio and (ii) the normalized λ2, as a measure for shape deviations from an ideal ellipse of the given aspect ratio. Considering the size dependence of the aspect ratio of γ′′ precipitates, we find good agreement between the simulation results and the experiment. Further, the precipitates' in-plane shape is defined as the central 2D cut through the 3D particle in a plane normal to the tetragonal c-axes of the precipitate. The experimentally observed in-plane shapes of γ′′-precipitates can be quantitatively reproduced by the phase-field model. MDPI 2021 Materials 14 6 1373 urn:nbn:de:kobv:b43-522743 10.3390/ma14061373 https://creativecommons.org/licenses/by/4.0/deed.de 2021-03-17 OPUS4-53427 Zeitschriftenartikel Darvishi Kamachali, Reza; Wang, L. Elastic energy of multi-component solid solutions and strain origins of phase stability in high-entropy alloys 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*<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. Amsterdam Elsevier 2022 Scripta materialia 206 1 6 10.1016/j.scriptamat.2021.114226 2021-09-30 OPUS4-52918 Zeitschriftenartikel Zhou, X.; Darvishi Kamachali, Reza; Boyce, B.L.; Clark, B.G.; Raabe, D.; Thompson, G.B. Spinodal Decomposition in Nanocrystalline Alloys For more than half a century, spinodal decomposition has been a key phenomenon in considering the formation of secondary phases in alloys. The most prominent aspect of the spinodal phenomenon is the lack of an energy barrier on its transformation pathway, offering an alternative to the nucleation and growth mechanism. The classical description of spinodal decomposition often neglects the influence of defects, such as grain boundaries, on the transformation because the innate ability for like-atoms to cluster is assumed to lead the process. Nevertheless, in nanocrystalline alloys, with a high population of grain boundaries with diverse characters, the structurally heterogeneous landscape can greatly influence the chemical decomposition behavior. Combining atom-probe tomography, precession electron diffraction and density-based phase-field simulations, we address how grain boundaries contribute to the temporal evolution of chemical decomposition within the miscibility gap of a Pt-Au nanocrystalline system. We found that grain boundaries can actually have their own miscibility gaps profoundly altering the spinodal decomposition in nanocrystalline alloys. A complex realm of multiple interfacial states, ranging from competitive grain boundary segregation to barrier-free low-dimensional interfacial decomposition, occurs with a dependency upon the grain boundary character. Elsevier Ltd. 2021 Acta Materialia 215 117054 10.1016/j.actamat.2021.117054 2021-07-05 OPUS4-56044 Vortrag Darvishi Kamachali, Reza CALPHAD integrated density-based phase diagrams and opening possibilities for grain boundary engineering 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. 2022 18th Discussion Meeting on Thermodynamics of Alloys (TOFA) Krakow, Poland 12.09.2022 2022-10-19 OPUS4-56800 Zeitschriftenartikel Suárez Ocano, Patricia; Agudo Jácome, Leonardo; Lopez-Galilea, I.; Darvishi Kamachali, Reza; Fries, S. G. Data regarding the experimental findings compared with CALPHAD calculations of the AlMo0.5NbTa0.5TiZr refractory high entropy superalloy 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. Amsterdam Elsevier 2023 Data in brief 46 1 19 urn:nbn:de:kobv:b43-568009 10.1016/j.dib.2022.108858 https://creativecommons.org/licenses/by/4.0/deed.de 2023-01-09 OPUS4-39047 Zeitschriftenartikel Häusler, Ines; Schwarze, C.; Umer Bilal, M.; Valencia Ramirez, D.; Hetaba, W.; Darvishi Kamachali, Reza; Skrotzki, Birgit Precipitation of T1 and theta′ Phase in Al-4Cu-1Li-0.25Mn During Age Hardening: Microstructural Investigation and Phase-Field Simulation Experimental and phase field studies of age hardening response of a high purity Al-4Cu-1Li-0.25Mn-alloy (mass %) during isothermal aging are conducted. In the experiments, two hardening phases are identified: the tetragonal θ′ (Al₂Cu) phase and the hexagonal T1 (Al₂CuLi) phase. Both are plate shaped and of nm size. They are analyzed with respect to the development of their size, number density and volume fraction during aging by applying different analysis techniques in TEM in combination with quantitative microstructural analysis. 3D phase-field simulations of formation and growth of θ′ phase are performed in which the full interfacial, chemical and elastic energy contributions are taken into account. 2D simulations of T1 phase are also investigated using multi-component diffusion without elasticity. This is a first step toward a complex phase-field study of T1 phase in the ternary alloy. The comparison between experimental and simulated data shows similar trends. The still unsaturated volume fraction indicates that the precipitates are in the growth stage and that the coarsening/ripening stage has not yet been reached. Basel, Schweiz MDPI 2017 Materials 10 2 Article 117, 1 21 urn:nbn:de:kobv:b43-390473 10.3390/ma10020117 http://creativecommons.org/licenses/by/3.0/de/deed.de 2017-01-30 OPUS4-51268 Zeitschriftenartikel Darvishi Kamachali, Reza A model for grain boundary thermodynamics 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. 2020 RSC Advances 10 45 26728 26741 2020-09-21 OPUS4-50882 Zeitschriftenartikel Li, L.; Darvishi Kamachali, Reza; Li, Z.; Zhang, Z. Grain boundary energy effect on grain boundary segregation in an equiatomic high-entropy alloy Grain boundary (GB) Segregation has a substantial effect on the microstructure evolution and properties of polycrystalline alloys. The mechanism of nanoscale segregation at the various GBs in multicomponent alloys is of great challenge to reveal and remains elusive so far. To address this issue, we studied the GB segregation in a representative equiatomic FeMnNiCoCr high-entropy alloy (HEA) aged at 450 °C. By combining transmission Kikuchi diffraction, atom probe tomography analysis and a density-based thermodynamics modeling, we uncover the nanoscale segregation behavior at a series of well-characterized GBs of different characters. No segregation occurs at coherent twin boundaries; only slight nanoscale segregation of Ni takes place at the low-angle GBs and vicinal \Sigma 29b coincidence site lattice GBs. Ni and Mn show cosegregation of high levels at the general high-angle GBs with a strong depletion in Fe, Cr, and Co. Our density-based thermodynamic model reveals that the highly negative energy of mixing Ni and Mn is the main driving force for nanoscale cosegregation to the GBs. This is further assisted by the opposite segregation of Ni and Cr atoms with a positive enthalpy of mixing. It is also found that GBs of higher interfacial energy, possessing lower atomic densities (higher disorder and free volume), show higher segregation levels. By clarifying the origins of GB segregations in the FeMnNiCoCr HEA, the current work provides fundamental ideas on nanoscale segregation at crystal defects in multicomponent alloys. American Physical Society 2020 Physical Review Materials 4 5 053603 urn:nbn:de:kobv:b43-508827 10.1103/PhysRevMaterials.4.053603 https://creativecommons.org/licenses/by/4.0/deed.de 2020-06-17 OPUS4-51949 Zeitschriftenartikel Darvishi Kamachali, Reza; da Silva, A.; McEniry, E.; Gault, B.; Neugebauer, J.; Raabe, D. Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries Segregation to grain boundaries affects their cohesion, corrosion, and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and low-dimensional phase separation at grain boundaries, here, we apply a density-based phase-field model. The current model describes the grain-boundary thermodynamic properties based on available bulk thermodynamic data, while the grain-boundary-density profile is obtained using atomistic simulations. To benchmark the performance of the model, Mn grain-boundary segregation in the Fe-Mn system is studied. 3D simulation results are compared against atom probe tomography measurements conducted for three alloy compositions. We show that a continuous increase in the alloy composition results in a discontinuous jump in the segregation isotherm. The jump corresponds to a spinodal Phase separation at grain boundary. For alloy compositions above the jump, we reveal an interfacial transient spinodal phase separation. The transient spinodal phenomenon opens opportunities for knowledge-based microstructure design through the chemical manipulation of grain boundaries. The proposed density-based model provides a powerful tool to study thermodynamics and kinetics of segregation and phase changes at grain boundaries. Nature 2020 NPJ Computational Materials 6 1 191 urn:nbn:de:kobv:b43-519497 10.1038/s41524-020-00456-7 https://creativecommons.org/licenses/by/4.0/deed.de 2021-01-06 OPUS4-51989 Zeitschriftenartikel Rockenhäuser, Christian; Rowolt, C.; Milkereit, B.; Darvishi Kamachali, Reza; Kessler, O.; Skrotzki, Birgit On the long-term aging of S-phase in aluminum alloy 2618A The aluminum alloy 2618A is applied for engine components such as radial compressor wheels which operate for long time at elevated temperatures. This results in coarsening of the hardening precipitates and degradation in mechanical properties during the long-term operation, which is not taken into account in the current lifetime prediction models due to the lack of quantitative microstructural and mechanical data. To address this issue, a quantitative investigation on the evolution of precipitates during long-term aging at 190 °C for up to 25,000 h was conducted. Detailed transmission electron microscopy (TEM) was combined with Brinell hardness measurements and thorough differential scanning calorimetry (DSC) experiments. The results showthat GPB zones and S-phase Al2CuMg grow up to < 1,000 h during which the GPB zones dissolve and S-phase precipitates form. For longer aging times, only S-phase precipitates coarsen, which can be well described using the Lifshitz-Slyozov Wagner theory of ripening. A thorough understanding of the underlying microstructural processes is a prerequisite to enable the integration of aging behavior into the established lifetime models for components manufactured from alloy 2618A. Springer Nature 2021 Journal of Materials Science 56 14 8704 8716 urn:nbn:de:kobv:b43-519899 10.1007/s10853-020-05740-x https://creativecommons.org/licenses/by/4.0/deed.de 2021-01-13 OPUS4-52337 Vortrag Wang, Lei; Darvishi Kamachali, Reza Density-based Thermodynamics of Microstructure Defects 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. 2021 TMS 2021 Online meeting 15.03.2021 18.03.2021 2021-03-25 OPUS4-52338 Vortrag Darvishi Kamachali, Reza Interfacial Spinodals 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. 2021 TMS 2021 Online meeting 15.03.2021 18.03.2021 2021-03-25 OPUS4-47120 Zeitschriftenartikel Häusler, Ines; Darvishi Kamachali, Reza; Hetaba, W.; Skrotzki, Birgit Thickening of T-1 Precipitates during Aging of a High Purity Al-4Cu-1Li-0.25Mn Alloy The age hardening response of a high-purity Al-4Cu-1Li-0.25Mn alloy (wt. %) during isothermal aging without and with an applied external load was investigated. Plate shaped nanometer size T1 (Al2CuLi) and θ′ (Al2Cu) hardening phases were formed. The precipitates were analyzed with respect to the development of their structure, size, number density, volume fraction and associated transformation strains by conducting transmission electron microscopy (TEM) and scanning transmission electron microscopy (STEM) studies in combination with geometrical Phase analysis (GPA). Special attention was paid to the thickening of T1 phase. Two elementary types of single-layer T1 precipitate, one with a Li-rich (Type 1) and another with an Al-rich (Defect Type 1) central layer, were identified. The results show that the Defect Type 1 structure can act as a precursor for the Type 1 structure. The thickening of T1 precipitates occurs by alternative stacking of These two elementary structures. The thickening mechanism was analyzed based on the magnitude of strain associated with the precipitation transformation normal to its habit plane. Long-term aging and aging under load resulted in thicker and structurally defected T1 precipitates. Several types of defected precipitates were characterized and discussed. For θ′ precipitates, a ledge mechanism of thickening was observed. Compared to the normal aging, an external load applied to the peak aged state leads to small variations in the average sizes and volume fractions of the precipitates. MDPI 2018 Materials 12 1 30, 1 23 urn:nbn:de:kobv:b43-471207 10.3390/ma12010030 https://creativecommons.org/licenses/by/4.0/deed.de 2019-01-02 OPUS4-46961 Vortrag Darvishi Kamachali, Reza Chemo-mechanical Coupling Effect During Precipitation in AlLi and AlLiCu systems The chemo-mechanical coupling effect during precipitation in AlLi and AlLiCu systems is presented and effects of chemo-mechanical coupling on materials with different microstructures is discussed. The results of the simulations are then compared to electron-microscopical investigations. 2018 Plenary meeting DFG Priority program 1713 ("Chemomechanics") Bochum, Germany 17.12.2018 2018-12-12 OPUS4-56861 Forschungsdatensatz Suarez Ocano, Patricia; Agudo Jacome, Leonardo; Lopez-Galilea, I.; Darvishi Kamachali, Reza; Fries, S. G. Data regarding the experimental findings compared with CALPHAD calculations of the AlMo0.5NbTa0.5TiZr refractory high entropy superalloy 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. Oxford, UK Mendeley Data Bundesanstalt für Materialforschung und -prüfung (BAM) 2023 10.17632/d742ccty5f.4 https://creativecommons.org/licenses/by/4.0/deed.de 2023-01-24 OPUS4-58106 Zeitschriftenartikel Ikeda, Yuki; Ni, H.C.; Chakraborty, A.; Ghassemi-Armaki, H.; Zuo, J.M.; Darvishi Kamachali, Reza; Maaß, Robert Segregation-induced grain-boundary precipitation during early stages of liquid-metal embrittlement of an advanced high-strength steel 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. Elsevier Ltd 2023 Acta Materialia 259 1 12 urn:nbn:de:kobv:b43-581067 10.1016/j.actamat.2023.119243 https://creativecommons.org/licenses/by-nc-nd/4.0/deed.de 2023-09-04 OPUS4-58429 Zeitschriftenartikel Darvishi Kamachali, Reza; Wallis, Theophilius; Ikeda, Yuki; Saikia, U.; Ahmadian, A.; Liebscher, C.; Hickel, Tilmann; Maaß, Robert Giant segregation transition as origin of liquid metal embrittlement in the Fe-Zn system 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. Amsterdam Elsevier 2024 Scripta Materialia 238 1 5 urn:nbn:de:kobv:b43-584292 10.1016/j.scriptamat.2023.115758 https://creativecommons.org/licenses/by-nc-nd/4.0/deed.de 2023-09-26 OPUS4-57357 Zeitschriftenartikel Ahmadian, A.; Scheiber, D.; Zhou, X.; Gault, B.; Darvishi Kamachali, Reza; Romaner, L.; Ecker, W.; Dehm, G.; Liebscher, C. H. Interstitial segregation has the potential to mitigate liquid metal embrittlement in iron The embrittlement of metallic alloys by liquid metals leads to catastrophic material failure and severely impacts their structural integrity. The weakening of grain boundaries by the ingress of liquid metal and preceding segregation in the solid are thought to promote early fracture. However, the potential of balancing between the segregation of cohesion-enhancing interstitial solutes and embrittling elements inducing grain boundary decohesion is not understood. Here, we unveil the mechanisms of how boron segregation mitigates the detrimental effects of the prime embrittler, zinc, in a Σ5 [0 0 1] tilt grain boundary in α −Fe (4 at.% Al). Zinc forms nanoscale segregation patterns inducing structurally and compositionally complex grain boundary states. Ab-initio simulations reveal that boron hinders zinc segregation and compensates for the zinc induced loss in grain boundary cohesion. Our work sheds new light on how interstitial solutes intimately modify grain boundaries, thereby opening pathways to use them as dopants for preventing disastrous material failure. Wiley online library 2023 Advanced Materials e2211796 urn:nbn:de:kobv:b43-573576 10.1002/adma.202211796 2023-04-24 OPUS4-57965 Vortrag Darvishi Kamachali, Reza Co-segregation phenomena and stability issues in high-entropy alloys using density-based phase-field modelling 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. 2023 19th International Conference on Diffusion in Solids and Liquids (DSL-2023) Crete, Greece 26.06.2023 2023-07-21 OPUS4-57970 Vortrag Wallis, Theophilus; Darvishi Kamachali, Reza Density-based phase field modelling of the interplay between grain boundary segregation transition and structure 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. 2023 TMS 2023 San Diego, California, USA 19.03.2023 23.03.2023 2023-07-24 OPUS4-58136 Zeitschriftenartikel Jacobson, D.; Darvishi Kamachali, Reza; Thompson, G. B. Extending Density Phase-Field Simulations to Dynamic Regimes Density-based phase-field (DPF) methods have emerged as a technique for simulating grain boundary thermodynamics and kinetics. Compared to the classical phase-field, DPF gives a more physical description of the grain boundary structure and chemistry, bridging CALPHAD databases and atomistic simulations, with broad applications to grain boundary and segregation engineering. Notwithstanding their notable progress, further advancements are still warranted in DPF methods. Chief among these are the requirements to resolve its performance constraints associated with solving fourth-order partial differential equations (PDEs) and to enable the DPF methods for simulating moving grain boundaries. Presented in this work is a means by which the aforementioned problems are addressed by expressing the density field of a DPF simulation in terms of a traditional order parameter field. A generic DPF free energy functional is derived and used to carry out a series of equilibrium and dynamic simulations of grain boundaries in order to generate trends such as grain boundary width vs. gradient energy coefficient, grain boundary velocity vs. applied driving force, and spherical grain radius vs. time. These trends are compared with analytical solutions and the behavior of physical grain boundaries in order to ascertain the validity of the coupled DPF model. All tested quantities were found to agree with established theories of grain boundary behavior. In addition, the resulting simulations allow for DPF simulations to be carried out by existing phase-field solvers. 2023 Metals 13 1 16 urn:nbn:de:kobv:b43-581365 10.3390/met13081497 https://creativecommons.org/licenses/by/4.0/deed.de 2023-09-06 OPUS4-58225 Vortrag Elfetni, Seif; Darvishi Kamachali, Reza Application of deep learning to multi-phase-field modelling and simulation 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. 2023 Euromat 2023 Frankfurt a. M., Germany 03.09.2023 2023-09-13 OPUS4-58263 Vortrag Kianinejad, kaveh; Fedelich, Bernard; Darvishi Kamachali, Reza; Schriever, Sina; Manzoni, Anna Maria; Agudo Jacome, Leonardo; Megahed, Sandra; Kamrani, Sepideh; Saliwan-Neumann, Romeo Experimentally informed multiscale creep modelling of additive manufactured Ni-based superalloys Excellent creep resistance at elevated temperatures, i.e. T / T_m> 0.5, due to γ-γ' microstructure is one of the main properties of nickel-based superalloys. Due to its great importance for industrial applications, a remarkable amount of research has been devoted to understanding the underlying deformation mechanism in a wide spectrum of temperature and loading conditions. Additive manufactured (AM) nickel-based superalloys while being governed by similar γ-γ' microstructure, exhibit AM-process specific microstructural characteristics, such as columnar grains, strong crystallographic texture (typically <001> fiber texture parallel to build direction) and compositional inhomogeneity, which in turn leads to anisotropic creep response in both stationary and tertiary phases. Despite the deep insights achieved recently on the correlation between process parameters and the resulting microstructure, the anisotropic creep behavior and corresponding deformation mechanism of these materials are insufficiently understood so far. One reason for this is the lack of capable material models that can link the microstructure to the mechanical behavior. To overcome this challenge, a multiscale microstructure-based approach has been applied by coupling crystal plasticity (CP) and polycrystal model which enables the inclusion of different deformation mechanisms and microstructural characteristics such as crystallographic texture and grain morphology. The method has been applied to experimental data for AM-manufactured INCONEL-738LC (IN738). The effect of different slip systems, texture, and morphology on creep anisotropy at 850°C has been investigated. Results suggest a strong correlation between superlattice extrinsic stacking fault (SESF) and microtwinning and observed creep anisotropy. 2023 EUROMAT 23 Frankfurt a. M., Germany 04.09.2023 2023-09-14 OPUS4-59321 Zeitschriftenartikel Kindrachuk, Vitaliy; Darvishi Kamachali, Reza Mean-field modeling and Phase-field simulation of Grain Growth under Directional driving forces Directional grain growth is a common phenomenon in the synthetic and natural evolution of various polycrystals. It occurs in the presence of an external driving force, such as a temperature gradient, along which grains show a preferred, yet competitive, growth. Novel additive manufacturing processes, with intense, localized energy deposition, are prominent examples of when directional grain growth can occur, beneath the melting pool. In this work, we derive a phenomenological mean-field model and perform 3D phase-field simulations to investigate the directional grain growth and its underlying physical mechanisms. The effect of the intensity of driving force is simulated and systematically analyzed at the evolving growth front as well as various cross-sections perpendicular to the direction of the driving force. We found that although the directional growth significantly deviates from normal grain growth, it is still governed by a power law relation \propto t^n with an exponent n ~ 0.6-0.7. The exponent exhibits a nontrivial dependence on the magnitude of the directional driving force, such that the lowest growth exponent is observed for intermediate driving forces. We elaborate that this can originate from the fact that the forces at grain boundary junctions evolve out of balance under the influence of the directional driving force. With increasing the driving forces, the growth exponent asymptotically approaches a value of n~0.63, imposed by the largest possible grain aspect ratio for given grain boundary energies. The current combined mean-field and phase-field framework pave the way for future exploration in broader contexts such as the evolution of complex additively manufactured microstructures. Elsevier 2024 Materialia 33 1 10 urn:nbn:de:kobv:b43-593210 10.1016/j.mtla.2023.101989 https://creativecommons.org/licenses/by/4.0/deed.de 2024-01-19 OPUS4-59360 Zeitschriftenartikel Jacobson, David; Darvishi Kamachali, Reza; Thompson, Gregory Coupling density phase field models with atomistic potentials 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. Elsevier 2024 Computational Materials Science 233 1 6 10.1016/j.commatsci.2023.112763 2024-01-22