STUDY OF VACANCY MIGRATION IN NiAl BY MOLECULAR DYNAMICS | Zendy

Wang YueXia | Zendy; Baoyi Wang | Zendy; Zhouwen Rong | Zendy; Cong Wang | Zendy

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STUDY OF VACANCY MIGRATION IN NiAl BY MOLECULAR DYNAMICS

Author(s) -

Wang YueXia,

Baoyi Wang,

Zhouwen Rong,

Cong Wang

Publication year - 1998

Publication title -

acta physica sinica

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.

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