CPA descriptions of random Cu-Au alloys in comparison with SQS approach

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• 作者：Li-Yun Tian^a ; ^b ; ^{liyunt@kth.se} ; Li-Hua Ye^c ; Qing-Miao Hu^c ; Song Lu^a ; Jijun Zhao^b ; Levente Vitos^a ; ^d ; ^e
• 关键词：Local lattice distortion ; Formation enthalpy ; Elastic constant ; Special quasi-random structure (SQS) ; Cu-Au alloys
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：128
• 期：Complete
• 页码：302-309
• 全文大小：783 K
• 卷排序：128

文摘

Alloying and local lattice distortion (LLD) effects are scrutinized within the special quasi-random structure (SQS) and the coherent potential approximation (CPA). Local lattice distortion is shown to significant affect the formation energy but be negligible for the elastic properties. The LLD energy as a function of elastic strains is used to understand the negligible influence of LLD on the elastic constants.