化学计量成分NiAl合金的价电子结构
Journal of Shandong University of Technology(2004)
Abstract
NiAl有序金属间化合物密度低、抗氧化性好,有望在1250 ℃的高温领域应用.应用固体与分子经验电子理论(EET)研究了B2结构化学计量比成分NiAl的价电子结构.在用键距差方法计算时,共考虑了六种共价键.计算结果表明,有30种原子状态符合键距差小于0.005 nm这一判据.根据键距差最小原则确定NiAl中实际的原子状态:Ni的杂阶为B型杂化12阶,Al的杂阶为6.
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Key words
stoichiometric nial,electron,valence
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