作者
Shijun Zhao, Yuri Osetsky, Yanwen Zhang
发表日期
2017/4/15
期刊
Acta Materialia
卷号
128
页码范围
391-399
出版商
Pergamon
简介
Single-phase concentrated solid solution alloys, including high entropy alloys, exhibit remarkable mechanical properties as well as extraordinary corrosion and radiation resistance compared to pure metals and dilute alloys. However, the mechanisms responsible for these properties are unknown in many cases. In this work, we employ ab initio molecular dynamics based on density functional theory to study the diffusion of interstitial atoms in Ni and Ni-based face-centered cubic concentrated alloys including NiFe, NiCo and NiCoCr. We model the defect trajectories over 100 ps and estimate the tracer diffusion coefficients, correlation factors and activation energies. We find that the diffusion mass transport in concentrated alloys is not only slower than that in pure components, i.e. sluggish diffusion, but also chemically non-homogeneous. The results obtained here can be used to understand and predict atomic …
引用总数
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