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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.

Authors :
Yamada, Ryo
Mohri, Tetsuo
Source :
Computational Materials Science. Sep2019, Vol. 167, p118-122. 5p.
Publication Year :
2019

Abstract

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 Ni 3 Al ordered phase within the tetrahedron approximation, and the effect of vacancy concentration is investigated. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
09270256
Volume :
167
Database :
Academic Search Index
Journal :
Computational Materials Science
Publication Type :
Academic Journal
Accession number :
137509552
Full Text :
https://doi.org/10.1016/j.commatsci.2019.05.020