Open AccessSTUDY OF VACANCY MIGRATION IN NiAl BY MOLECULAR DYNAMICS
Author(s) -
Yuexia Wang,
Baoyi Wang,
Rong Zhou,
Tianmin Wang
Publication year - 1998
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.47.1325
Subject(s) - nial , vacancy defect , intermetallic , stoichiometry , materials science , molecular dynamics , quenching (fluorescence) , chemical physics , thermodynamics , crystallography , chemistry , computational chemistry , metallurgy , physics , alloy , quantum mechanics , fluorescence
The molecular dynamics method is employed to simulate motions of monovacancies in the ordered intermetallic compound NiAl using Finnis-Sinclair N-body potentials.It is shown that the antistructure bridge mechanism is important at compositions deviated from stoichiometry, and near the stoichiometry, the six-jump cycle, the staight 100-type for Al vacancy and 110-type cycle for Ni vacancy, are energetically favorable. The calculated results, which are consistent with experimental measurement, clarify the recovery behavior of defects in NiAl quenching experiment.