Print Email Facebook Twitter Ab initio phase stabilities and mechanical properties of multicomponent alloys Title Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys Author Ikeda, Yuji (Max-Planck-Institut für Eisenforschung; Kyoto University) Grabowski, Blazej (Max-Planck-Institut für Eisenforschung) Körmann, F.H.W. (TU Delft (OLD) MSE-7; Max-Planck-Institut für Eisenforschung) Date 2019 Abstract Multicomponent alloys with multiple principal elements including high entropy alloys (HEAs) and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The endless possibilities to explore new alloys and the hope for better combinations of materials properties have stimulated a remarkable number of research works in the last years. Most of these works have been based on experimental approaches, but ab initio calculations have emerged as a powerful approach that complements experiment and serves as a predictive tool for the identification and characterization of promising alloys. The theoretical ab initio modeling of phase stabilities and mechanical properties of multi-principal element alloys by means of density functional theory (DFT) is reviewed. A general thermodynamic framework is laid down that provides a bridge between the quantities accessible with DFT and the targeted thermodynamic and mechanical properties. It is shown how chemical disorder and various finite-temperature excitations can be modeled with DFT. Different concepts to study crystal and alloy phase stabilities, the impact of lattice distortions (a core effect of HEAs), magnetic transitions, and chemical short-range order are discussed along with specific examples. Strategies to study elastic properties, stacking fault energies, and their dependence on, e.g., temperature or alloy composition are illustrated. Finally, we provide an extensive compilation of multi-principal element alloys and various material properties studied with DFT so far (a set of over 500 alloy-property combinations). Subject Compositionally complex alloysComprehensive overview and reviewFirst principlesHigh entropy alloysMechanical propertiesPhase stability and thermodynamic properties To reference this document use: http://resolver.tudelft.nl/uuid:57c3336d-030a-4bed-b493-461a4665e100 DOI https://doi.org/10.1016/j.matchar.2018.06.019 ISSN 1044-5803 Source Materials Characterization, 147, 464-511 Part of collection Institutional Repository Document type review Rights © 2019 Yuji Ikeda, Blazej Grabowski, F.H.W. Körmann Files PDF 1_s2.0_S1044580318306636_main.pdf 9.15 MB Close viewer /islandora/object/uuid:57c3336d-030a-4bed-b493-461a4665e100/datastream/OBJ/view