First-principles calculations on the structural, elastic and electronic properties of a class of ternary carbides: A survey investigation

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• 作者：Xuewen Xu ; ^{xuxuewen@hebut.edu.cn} ; Yinghao Bai ^{pridewhite@live.cn} ; Peng Jin ; ^{china.peng.jin@gmail.com} ; Lanlan Li ^{liabc@hebut.edu.cn} ; Xuguang Bai ^{1114612899@qq.com} ; Guodong Liu ^{gdliu1978@126.com} ; Chengchun Tang ^{tangcc@hebut.edu.cn}
• 关键词：Elastic properties ; First-principles calculations ; Chemical bonding ; Electronic structure ; Ductile ceramics
• 刊名：Materials & Design
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：116
• 期：Complete
• 页码：331-339
• 全文大小：2074 K
• 卷排序：116

文摘

The properties in ground state of the RTMC2 were studied with DFT calculations. All RTMC2 carbides are stable, and exhibit metallic transport behavior. About half of RTMC2 can be considered as ductile ceramics. The high ductility of RTMC2 is attributed to the delocalized TM d electrons.