Predicting grain boundary energies of complex alloys from ab initio calculations. (October 2021)

• Record Type: Journal Article
• Authors: Li, Changle; Lu, Song; Vitos, Levente
• Is Part Of: Scripta materialia. Number 203(2021)
• Publication Date: 2021-10
• Subjects: Grain boundary energy -- Surface energy -- Ab initio -- Fcc metals; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2021.114118
• Languages: English
• ISSNs: 1359-6462

Abstract

Graphical abstract: 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 experimental grain boundary data is available.