First-principles calculation of the lattice compressibility, elastic anisotropy and thermodynamic stability of V2GeC

doi:10.1088/1674-1056/21/3/036301

中国物理B ›› 2012, Vol. 21 ›› Issue (3): 36301-036301.doi: 10.1088/1674-1056/21/3/036301

杨则金¹,郭云东²,令狐荣锋³,杨向东⁴

收稿日期:2011-08-10 修回日期:2011-10-14 出版日期:2012-02-15 发布日期:2012-02-15
通讯作者: 杨则金,yzjscu@163.com E-mail:yzjscu@163.com

First-principles calculation of the lattice compressibility, elastic anisotropy and thermodynamic stability of V₂GeC

Yang Ze-Jin(杨则金)^a)†, Guo Yun-Dong(郭云东)^b), Linghu Rong-Feng(令狐荣锋)^c), and Yang Xiang-Dong(杨向东)^d)

a. School of Science, Zhejiang University of Technology, Hangzhou 310023, China;
b. School of Physics, Neijiang Normal University, Neijiang 641112, China;
c. School of Physics, Guizhou Normal University, Guiyang 550001, China;
d. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Received:2011-08-10 Revised:2011-10-14 Online:2012-02-15 Published:2012-02-15
Contact: Yang Ze-Jin,yzjscu@163.com E-mail:yzjscu@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10974139, 10964002 and 11104247), the Natural Science Foundation of Guizhou Province, China (Grant No. [2009]2066), the Project of Aiding Elites’ Research Condition of Guizhou Province, China (Grant No. TZJF-2008-42), and the Science Foundation from Education Ministry of Zhejiang Province, China (Grant No. Y201121807).

摘要/Abstract

Abstract: We investigate the elastic and the thermodynamic properties of nanolaminate V₂GeC by using the ab initio pseudopotential total energy method. The axial compressibility shows that the c axis is always stiffer than the a axis. The elastic constant calculations demonstrate that the structural stability is within 0-800 GPa. The calculations of Young's and shear moduli reveal the softening behaviour at about 300 GPa. The Possion ratio makes a higher ionic or a weaker covalent contribution to intra-atomic bonding and the degree of ionicity increases with pressure. The relationship between brittleness and ductility shows that V₂GeC is brittle in ambient conditions and the brittleness decreases and ductility increases with pressure. Moveover, we find that V₂GeC is largely isotropic in compression and in shear, and the degree of isotropy decreases with pressure. The Gr黱eisen parameter, the Debye temperature and the thermal expansion coefficient are also successfully obtained for the first time.

Key words: V₂GeC, first principles, elasticity, thermodynamic properties

中图分类号: (First-principles theory)

63.20.dk

62.20.D- (Elasticity) 65.40.-b (Thermal properties of crystalline solids)

杨则金, 郭云东, 令狐荣锋, 杨向东. [J]. 中国物理B, 2012, 21(3): 36301-036301.

Yang Ze-Jin(杨则金), Guo Yun-Dong(郭云东), Linghu Rong-Feng(令狐荣锋), and Yang Xiang-Dong(杨向东) . First-principles calculation of the lattice compressibility, elastic anisotropy and thermodynamic stability of V₂GeC[J]. Chin. Phys. B, 2012, 21(3): 36301-036301.

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First-principles calculation of the lattice compressibility, elastic anisotropy and thermodynamic stability of V₂GeC

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