Structural, electronic and elastic properties of the shape memory alloy NbRu: First-principle investigations

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• 作者：Peng Shao^a ; Li-Ping Ding^b ; ^{scu_ding@163.com} ; Dao-Bin Luo^a ; Jiang-Tao Cai^a ; Cheng Lu^c ; ^{lucheng@calypso.cn} ; Xiao-Fen Huang^d
• 关键词：Shape memory alloy ; First-principle investigations ; Structural stability ; Density of states ; Formation enthalpy
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：25 February 2017
• 年：2017
• 卷：695
• 期：Complete
• 页码：3024-3029
• 全文大小：780 K
• 卷排序：695

文摘

The structures of NbRu alloy are generated using unbiased search method CALYPSO. Tetragonal P4/mmm is uncovered to be the most stable structure of NbRu. The phase transition is studied to reveal the mechanism of the shape memory effect.