Predicting grain boundary energies of complex alloys from ab initio calculations

Changle Li; Song Lu; Levente Vitos

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arXiv · 2102.01972

Predicting grain boundary energies of complex alloys from ab initio calculations

Changle Li·Song Lu·Levente Vitos

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Abstract

Investigating the grain boundary energies of pure fcc metals and their surface energies obtained from ab initio modeling, we introduce a robust method to estimate the grain boundary energies for complex multicomponent alloys. The input parameter is the surface energy of the alloy, which can easily be accessed by modern ab initio calculations based on density functional theory. The method is demonstrated in the case of paramagnetic Fe-Cr-Ni alloys for which reliable grain boundary data is available.

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Changle Li, Song Lu, Levente Vitos. 2021-02-03. Predicting grain boundary energies of complex alloys from ab initio calculations. https://arxiv.org/abs/2102.01972

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