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First-principles approaches and models for crystal defect energetics in metallic alloys
Journal article   Peer reviewed

First-principles approaches and models for crystal defect energetics in metallic alloys

Yong-Jie Hu
Computational materials science, v 216, 111831
05 Jan 2023
DOI: https://doi.org/10.1016/j.commatsci.2022.111831

Abstract

Materials Science, Multidisciplinary Science & Technology Materials Science Technology
Many physical and mechanical properties of metallic alloys are sensitive to the formation and migration of crystal defects such as vacancies, dislocations, stacking faults, and grain boundaries. Those defect behaviors are intrinsically governed by the energetics associated with the distortion, breaking, and reforming of chemical bonds at the atomistic level. As such, first-principles calculations based on density functional theory, which accurately describe the energies and electronic structures of interatomic bonding, have been widely applied to study the formation and migration energetics of crystal defects in various alloy systems. This review article aims to provide a brief summary of the contemporary approaches and models associated with first-principles calculations for accurate modeling and prediction of energetics of various crystal defects in metallic alloys. The review also highlights the recent progress in the development of physics-or/and data-driven-based surrogate models for more efficient predictions of defect energies with first-principles accuracy in a broad range of alloy systems. Last but not least, some of the remaining challenges and issues associated with the first-principles modeling of crystal defects are discussed, along with recommendations for possible solutions.

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Web of Science research areas
Materials Science, Multidisciplinary
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