Atomistic relaxation process in a Ni3Al ordered phase using path probability method with vacancy mechanisms
Atomistic relaxation process in a Ni3Al ordered phase using path probability method with vacancy mechanisms
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使用带空位机制的路径概率法研究 Ni3Al 有序相的原子弛豫过程
DOI：
10.1016/j.commatsci.2019.05.020
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发表时间：
2019
影响因子：
3.3
通讯作者：
T. Mohri
中科院分区：
文献类型：
--
作者：
R. Yamada;T. Mohri
路径概率法（PPM）是聚类变分法（CVM）在时域上的自然推广，已被应用于合金体系中原子组态的弛豫过程。虽然空位机制是合金体系中主要的原子迁移过程，但由于空位机制带来的巨大计算负担，大多数PPM研究都采用自旋翻转机制（或直接交换机制）。本文通过将PPM中的各种路径变量作为CVM中的聚类概率来解决计算问题，并在理论框架中明确考虑了空位机制。利用该方法研究了Ni3Al有序相在四面体近似下的弛豫过程，并研究了空位浓度的影响。
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.