Physics

Organic chemistry

Ab initio quantum chemistry methods

Stacking fault

Density functional theory

Configuration entropy

Computational chemistry

Dislocation

Composite material

Chemistry

Metallurgy

Materials science

Ab initio

Alloy

Molecule

High entropy alloys

Stacking

Thermodynamics

Materials Characterization

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).

Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys