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铁道科学与工程学报

JOURNAL OF RAILWAY SCIENCE AND ENGINEERING

Vol. 14    No. 6    December 2004

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Electronic structure of Au-Cu alloys
YU Fang-xin(余方新), XIE You-qing(谢佑卿), NIE Yao-zhuang(聂耀庄),
LI Xiao-bo(李小波), PENG Hong-jian(彭红键), TAO Hui-jin(陶辉锦) 

School of Materials Science and Engineering, Central South University,
Changsha 410083, China

Abstract: 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.

 

Key words: CC theory; electronic structure; Au-Cu alloy; ordering transformation 

ISSN 1672-7029
CN 43-1423/U

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