期刊
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE
卷 45A, 期 1, 页码 196-200出版社
SPRINGER
DOI: 10.1007/s11661-013-2000-8
关键词
-
资金
- [HDTRA1-11-1-0064]
The high entropy alloy containing refractory metals Mo-Nb-Ta-W has a body-centered cubic structure, which is not surprising given the complete mutual solubility in BCC solid solutions of all pairs of the constituent elements. However, first principles total energy calculations for the binaries reveal a set of distinct energy minimizing structures implying the likelihood of chemically ordered low-temperature phases. We apply a hybrid Monte Carlo and molecular dynamics method to evaluate the temperature-dependent chemical order. Monte Carlo species swaps allow for equilibration of the structure that cannot be achieved by conventional molecular dynamics. At 300 K (27 degrees C), a cesium-chloride ordering emerges between mixed (Nb,Ta) sites and mixed (Mo,W) sites. This order is lost at elevated temperatures.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据