Electronic structure of Au-Cu alloys

• 作者: 余方新 彭红键 李小波 聂耀庄 谢佑卿 陶辉锦
• 来源期刊: 中国有色金属学会会刊（英文版）
• 学科: 工学
• 关键词: CC theory electronic structure Au-Cu alloy ordering transformation
• 年，卷（期）: 2004,（6）
• 页码范围: 1041-1049
• 页数: 9页
• 分类号: TG111
• 语种: 英文

摘要

By studying the correlativity between energy, volume and electronic structure of characteristic crystals and bound conditions of OA theory, the potential energy function, atomic volume interactive function and electronic structure of Au-Cu alloys have been determined. Then following the general Vegard's law in characteristic theory,the electronic structure and properties of disordered continue solid solution and three ordered alloys with the maximum ordering degree are calculated. It is found that the non-bonding electrons and near-free electrons in outer shell will transform to covalent electrons during alloying. By analyzing the variation of electronic structure and cohesion of ordering and disordered alloys, the transformation of order-disorder transition Au-Cu alloy has been studied.