苏娟华,姜涛,任凤章

• 1:河南科技大学材料科学与工程学院

摘要(Abstract)：

利用改进计算的含溶质晶胞的点阵常数对Cu-Cr晶胞的相空间价电子结构进行计算,并在此基础上定义了表征合金相性能的相结构因子nN、F、nA和ρLv。计算结果表明:合金元素Cr的溶入后,Cu-Cr混合晶胞的nN和F为3413和55.7268,相比纯铜晶胞有了极大幅度的极高,从而使合金的稳定性大大增强;同时最强键共用电子对数nA由0.3754增加至0.4912,大大强化了铜基体;但表征合金导电性的ρLv有所下降。计算结果及理论分析与实际相吻合,从而从价电子结构层次解释了合金宏观层面所表现出的性能。

关键词(KeyWords)： Cu-Cr合金;价电子结构;固体与分子经验电子理论;合金性能

Abstract:

Keywords:

基金项目(Foundation): 河南省科技攻关计划项目(102102210174);; 河南科技大学重大科技前期预研专项(2008ZDYY005);河南科技大学博士科研启动基金(20060620)

作者(Author): 苏娟华,姜涛,任凤章

DOI: 10.13289/j.issn.1009-6264.2012.04.030

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