High Entropy Materials: From Fundamentals to Applications

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Review
23 November 2017

Similar to the importance of XRD in experiments, ab initio calculations, as a powerful tool, have been applied to predict the new potential materials and investigate the intrinsic properties of materials in theory. As a typical solid-solution material, the large degree of uncertainty of high-entropy alloys (HEAs) results in the difficulty of ab initio calculations application to HEAs. The present review focuses on the available ab initio based solid-solution models (virtual lattice approximation, coherent potential approximation, special quasirandom structure, similar local atomic environment, maximum-entropy method, and hybrid Monte Carlo/molecular dynamics) and their applications and limits in single phase HEAs.

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Frontiers in Materials

Joining and Welding of New and Dissimilar Materials - Volume III
Edited by Xiangchen Meng, Yongxian Huang, Long Wan, Shude Ji, Tianhao Wang
Deadline
10 March 2025
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