Phase stability, elastic and electronic properties of Cr2TiAlC2: A new ordered layered ternary carbide

被引：8
作者：
Zhang, Xudong [1 ]
Wang, Feng [2 ]
Li, Zhijie [1 ]
Jiang, Wei [1 ,2 ]
机构：
[1] Shenyang Univ Technol, Sch Sci, Shenyang 110870, Peoples R China
[2] Shenyang Univ Technol, Sch Mat Sci & Engn, Shenyang 110870, Peoples R China
来源：
MATERIALS LETTERS | 2016年 / 185卷
关键词：
Elastic constants; Simulation and modeling; MAX-PHASE; 1ST-PRINCIPLES CALCULATIONS; MECHANICAL-PROPERTIES; HF;
D O I：
10.1016/j.matlet.2016.09.027
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The phase stability, elastic and electronic properties of Cr2TiAlC2 compound have been investigated for the first time by using first-principles calculations. According to the calculated formation enthalpy, Cr2TiAlC2 more trends to form than Ti3AlC2 thermodynamically. By analyzing elastic constants and elastic moduli, Cr2TiAlC2 has good mechanical stability and is a brittle material. According to the 3D Young's modulus surface, Cr2TiAlC2 has stronger anisotropy than Ti3AlC2 along different directions. Finally, the band structure and DOS indicate that Cr2TiAlC2 has the metallic character. The feature of hybridization of DOS around the E-F indicates that there exists directional covalent bond, which indicating that Cr2TiAlC2 has a pronounced stability.
引用
收藏
页码：389 / 391
页数：3
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