材料科学
晶界
软化
晶体孪晶
高熵合金
分子动力学
开裂
材料的强化机理
冶金
合金
复合材料
微观结构
计算化学
化学
作者
Tengwu He,Yuming Qi,Yanzhou Ji,Miaolin Feng
标识
DOI:10.1016/j.ijmecsci.2022.107828
摘要
The combined Monte Carlo and Molecular Dynamics simulations were employed to explore the influence of elemental segregation at grain boundaries (GBs) on the mechanical properties of FeNiCrCoCu high entropy alloys under uniaxial load. The chemical potential difference with respect to Ni atoms was first obtained, and used to reach the equilibrium elemental distributions in sample models with different Cu contents, grain sizes and twin thicknesses. By comparing the random and segregated configurations, the role of GB segregation was analyzed in detail. It is found that the GB segregation trend is Ni
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