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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 …