| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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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 |
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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.
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Received: 10 August 2011
Revised: 14 October 2011
Accepted manuscript online:
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PACS:
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63.20.dk
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(First-principles theory)
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62.20.D-
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(Elasticity)
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65.40.-b
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(Thermal properties of crystalline solids)
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| Fund: 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). |
Corresponding Authors:
Yang Ze-Jin,yzjscu@163.com
E-mail: yzjscu@163.com
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Cite this article:
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 2012 Chin. Phys. B 21 036301
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