Predicting grain boundary energies of complex alloys from ab initio calculations

SCRIPTA MATERIALIA

卷:203

Article

Li, Changle¹  Lu, Song¹  Vitos, Levente^1,2,3 

[1] KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden

[2] Uppsala Univ, Dept Phys & Astron, Div Mat Theory, Box 516, SE-75120 Uppsala, Sweden

[3] Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary

关键词: Grain boundary energy;    Surface energy;    Ab initio;    Fcc metals;   

DOI  :  10.1016/j.scriptamat.2021.114118

来源: Elsevier

【 摘 要 】

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. (c) 2021 The Authors. Published by Elsevier Ltd on behalf of Acta Materialia Inc. This is an open access article under the CC BY license ( http://creativecommons.org/licenses/by/4.0/ )

【 授权许可】

Free