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中国物理学会期刊

NiAl中空位迁移机制的计算机模拟

CSTR: 32037.14.aps.47.1325

STUDY OF VACANCY MIGRATION IN NiAl BY MOLECULAR DYNAMICS

CSTR: 32037.14.aps.47.1325
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  • 运用分子动力学方法采用F-S多体势函数从原子尺度上模拟了NiAl金属间化合物中单空位的迁移运动行为,认为空位随成分的变化而采取不同的迁移方式:成分在理想化合比附近空位迁移主要以六步循环方式进行,其中VAl主要以直型[100]六步循环方式迁移,VNi以[110]型六步循环方式占优势;当成分偏离时在富Ni一侧空位迁移则以ASB方式占很大的优势.计算所得NiAl金属间化合物中单空位迁移激活能与实验值相符,从微观上合理地解释了NiAl金属间化合物淬火实验中较高淬火温度对

     

    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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