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Atomistic simulation of point defects in L1 0 ‐type CuAu ordered alloy
Author(s) -
Lin ZhongLiang,
Zhang Yan,
Zhang JianMin,
Xu KeWei
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201046386
Subject(s) - alloy , k nearest neighbors algorithm , materials science , jump , atom (system on chip) , crystallographic defect , crystallography , vacancy defect , condensed matter physics , type (biology) , embedded atom model , chemical physics , molecular dynamics , chemistry , computational chemistry , physics , metallurgy , computer science , geology , quantum mechanics , artificial intelligence , embedded system , paleontology
The configurations of point defects and their migration mechanisms in L1 0 ‐type CuAu ordered alloy have been investigated with the modified analytical embedded atom method. The results show that the antisite defects Cu Au (especially) and Au Cu are easier to form than Cu and Au monovacancies owing to their lower formation energies. For the divacancies, the Cu–Au divacancy is the most stable configuration among the three types of configurations (Cu–Cu, Au–Au, and Cu–Au divacancies). In five migration mechanisms of either a Cu or an Au monovacancy, the antistructural bridge migration is the most favorable due to its lowest migration energy and the one next‐nearest‐neighbor jump (1NNNJ) migration is the most difficult mechanism but can be achieved by six nearest‐neighbor cyclic jump (S[001]6NNCJ) or bent [001] six nearest‐neighbor cyclic jump (B[001]6NNCJ). For a Cu monovacancy, the favorable migration mechanisms are one nearest‐neighbor jump (1NNJ), B[001]6NNCJ, and S[001]6NNCJ successively; however, for an Au monovacancy, the favorable migration mechanisms are S[001]6NNCJ (or B[001]6NNCJ) and then 1NNJ.