Structural stability, phase transition, electronic, elastic and thermodynamic properties of RuX (X = Si, Ge, Sn) alloys under high pressure

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• 作者：Zhengwei Xiong^a ; ^{xiongzhenwei207@163.com} ; Xuemin Wang^a ; Linhong Cao^a ; ^b ; Jin Wang^a ; Jian Yu^a ; Hongbu Yin^a ; Xinmin Wang^a ; Juan Mao^b
• 关键词：Ruthenium ; Phase transition ; Density functional theory ; Band gap ; Thermodynamic properties
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：5 February 2017
• 年：2017
• 卷：693
• 期：Complete
• 页码：440-447
• 全文大小：2682 K
• 卷排序：693

文摘

By contrasting the structural stability, P213>Pm-3m and RuSi > RuGe > RuSn were found. The P213 RuX structures are semiconductors with narrow band gaps, and all Pm-3m structures are metal. We found that the P213 RuSn might be instable in the possible pressure range. The elastic modulus (B, G, E), Poisson's ratio (ν) and Zener anisotropy factor (A) were predicted. The temperature and pressure variations of the thermodynamic properties were discussed in the wide ranges.