Finite temperature elastic properties of equiatomic CoCrFeNi from first principles

SCRIPTA MATERIALIA

卷:162

Article

Wu, Yifeng¹  Irving, Douglas L.¹ 

[1] North Carolina State Univ, Dept Mat Sci & Engn, Box 7907, Raleigh, NC 27695 USA

关键词: Metal and alloys;    Elastic behavior;    Spin fluctuations;    First-principle calculation;    Density functional theory (DFT);   

DOI  :  10.1016/j.scriptamat.2018.11.010

来源: Elsevier

【 摘 要 】

The finite temperature elastic properties of the equiatomic CoCrFeNi medium-entropy alloy has been studied by density functional theory. Besides atomic vibrations and electronic free energy, the predictive model developed here includes contributions from spin fluctuations (SFs) in determining the elastic properties of CoCrFeNi. Including SFs changes the magnitude of the temperature derivatives of the poly-crystal elastic moduli, resulting in a close agreement between simulation and experimentally measured trends. How the single-crystal elastic moduli depend on SFs and how these dependencies influence changes in the poly crystal elastic moduli are analyzed systematically. Finally, the elemental sources to the simulated trends are identified. (C) 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

【 授权许可】

Free