期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 167, 期 -, 页码 118-122出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2019.05.020
关键词
Path probability method; Cluster variation method; Relaxation behaviors; Ni3Al ordered phase
资金
- New Energy and Industrial Technology Development Organization (NEDO) [P16010]
- Structural Materials for Innovation of the Cross ministerial Strategic Innovation Promotion Program (SIP) of Japan Science and Technology (JST)
The path probability method (PPM), which is a natural extension of the cluster variation method (CVM) to a time domain, has been employed in a relaxation process of atomic configurations in alloy systems. Although the vacancy mechanism is the main atomic migration process in an alloy system, most studies of PPM have used the spin flipping mechanism (or the direct exchange mechanism) because of the huge computational burden imposed by the vacancy mechanism. In this paper the computational problem is circumvented by treating various path variables in the PPM as cluster probabilities in the CVM, and the vacancy mechanism is explicitly taken into account in the theoretical framework. The method is employed to explore the relaxation process in a Ni3Al ordered phase within the tetrahedron approximation, and the effect of vacancy concentration is investigated.
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