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Physical properties of hexagonal WN2 under pressure

ISSN号：1674-1056
期刊名称：《中国物理B：英文版》
时间：0
分类：O623.11[理学—有机化学;理学—化学] TS665.1[轻工技术与工程]
作者机构：[1]College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, China, [2]Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China, [3]Mathematics College, Luoyang Normal College, Luoyang 471022, China
相关基金：Project supported by the National Natural Science Foundation of China （Grant No. 11047151）, the Henan Research Program of Basic and Frontier Technology, China （Grant Nos. 102300410213 and 112300410024）, the Natural Science Basic Research Fund of Henan Province, China （Grant No. 2011B140013）, the Scientific Research Foundation of Luoyang Normal University, China （Grant No. 2010-QNJJ-003）, and the Open Research Fund of State Key Laboratory of Breeding Base of Green Chemistry- Synthesis Technology, China （Grant No. GCTKF 2010017）.

作者：李晓凤[1,2], 翟红村[3], 付宏志[1], 刘中利[1], 姬广富[2]

关键词：压力范围, 物理性质, 赝势平面波方法, 机械稳定性, 体积弹性模量, 弹性张量, 热力学性质, 广义梯度, density functional theory, elasticity, thermodynamic properties, nitrides

中文摘要：

A first-principles study on the mechanical stability,elastic and thermodynamic properties of WN 2 with P 63/mmc and P-6m2 phases are reported using the pseudo potential plane wave method within the generalized gradient approximation.The calculated equilibrium parameters are in good agreement with the available theoretical data.A complete elastic tensor and crystal anisotropies of the ultra-incompressible WN 2 are determined in the wide pressure range.By the elastic stability criteria,it is predicted that P 6 3 /mmc and P-6m2 phases in WN 2 are not stable above 175.1 GPa and 170.1 GPa,respectively.Finally,by using the quasiharmonic Debye model,the isothermal and adiabatic bulk modulus,and the heat capacity of WN 2 are also successfully obtained.

英文摘要：

A first-principles study on the mechanical stability, elastic and thermodynamic properties of WN2 with P63/mmc and P-6m2 phases are reported using the pseudo potential plane wave method within the generalized gradient approx- imation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible WN2 are determined in the wide pressure range. By the elastic stability criteria, it is predicted that P63/mmc and P-6m2 phases in WN2 are not stable above 175.1 GPa and 170.1 GPa, respectively. Finally, by using the quasiharmonic Debye model, the isothermal and adiabatic bulk modulus, and the heat capacity of WN2 are also successfully obtained.

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