First-principles calculations of elastic constants of c-BN

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	First-principles calculations of elastic constants of c-BN
	Y. J. Hao; X. R. Chen; H. L. Cui; Y. L. Bai
	2006
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	382 期号:1-2 页码:118-122
摘要	The lattice parameters, elastic constants, bulk modulus and its pressure derivative of c-BN are calculated using a first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter (HGH)-type and the pseudopotential of Troullier Martins (TM)-type in the frame of local density approximation, and the dependences of bulk modulus on temperature and on pressure are investigated by the quasi-harmonic Debye model. The Debye temperature and the thermal expansion coefficient of c-BN are also calculated. The results obtained are well consistent with the available experimental data and other theoretical results. At zero pressure, the thermal expansion coefficients are about 6.0 x 10(-6) K-1 at T = 1724 K and 6.5 x 10(-6) K-1 at T = 1972 K, respectively, consistent with the experimental data. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. yibin univ, dept sci & technol elect informat, yibin 644000, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@126.com
关键词	Elastic Constants Local Density Approximation Debye Temperature Thermal Expansion Coefficients C-bn Cubic Boron-nitride Molecular-dynamics Simulation Thermodynamic Properties Structural-properties Superconducting Mgb2 Thermal-expansion Zincblende Bn Gan Aln Phase
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WOS记录号	WOS:000238780100020
引用统计	被引频次：120[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34234
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. J. Hao,X. R. Chen,H. L. Cui,et al. First-principles calculations of elastic constants of c-BN[J]. Physica B-Condensed Matter,2006,382(1-2):118-122.
APA	Y. J. Hao,X. R. Chen,H. L. Cui,&Y. L. Bai.(2006).First-principles calculations of elastic constants of c-BN.Physica B-Condensed Matter,382(1-2),118-122.
MLA	Y. J. Hao,et al."First-principles calculations of elastic constants of c-BN".Physica B-Condensed Matter 382.1-2(2006):118-122.