Lattice instability of V2AlC at high pressure

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	Lattice instability of V2AlC at high pressure
	Yang, ZJ ; Liu, Q ; Li, J ; Wang, Z ; Guo, AM ; Linghu, RF ; Cheng, XL ; Yang, XD
刊名	SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
	2013
卷号	56 期号:5 页码:916
关键词	elasticity thermodynamicity first principles
ISSN号	1674-7348
通讯作者	Yang, ZJ (reprint author), Zhejiang Univ Technol, Sch Phys, Hangzhou 310023, Zhejiang, Peoples R China.
中文摘要	We investigate the elastic and thermodynamic properties of nanolaminate V2AlC by using the ab initio pseudopotential total energy method. The axial compressibility shows that the c axis is always stiffer than a axis. The elastic constants revealed the structural instability at about 500 and 732 GPa. Furthermore, elastic constants C (44) reached its maximum at about 550 GPa, differing with the other four C (11), C (12), C (13) and C (33) constants. The Poisson's ratio investigations demonstrated that a higher ionic or weaker covalent contribution in intra-atomic bonding and the degree of ionicity increases with pressure. The G/B and B/C (44) investigations revealed that V2AlC is brittle and the brittleness decreases with pressure. Also, we found that V2AlC is elastic anisotropic materials and the degree of anisotropy rapidly rises with pressure. Study on Debye temperature and Gruneisen parameter observed weak temperature and strong pressure responses, whereas the sensitive dependence in the thermal expansion coefficient and Helmholtz free energy are clearly seen.
资助信息	National Natural Science Foundation of China [10974139, 10964002, 11104247, 11176020]; Provincial Natural Science Foundation of Guizhou [[2009]2066, TZJF-2008-42]; Provincial Natural Science Foundation of Hainan [110001]; Provincial Natural Science Foundation of Chong Qing [CSTCcstc2011jja90002]; Provincial Natural Science Foundation of Zhejiang [Y201121807]
语种	英语
公开日期	2014-01-16
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/57158]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Yang, ZJ,Liu, Q,Li, J,et al. Lattice instability of V2AlC at high pressure[J]. SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,2013,56(5):916.
APA	Yang, ZJ.,Liu, Q.,Li, J.,Wang, Z.,Guo, AM.,...&Yang, XD.(2013).Lattice instability of V2AlC at high pressure.SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,56(5),916.
MLA	Yang, ZJ,et al."Lattice instability of V2AlC at high pressure".SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY 56.5(2013):916.