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
刊名	Physica B-Condensed Matter
	2006
卷号	382 期号:1-2 页码:118-122
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
ISSN号	0921-4526
中文摘要	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.
原文出处	://WOS:000238780100020
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/34234]
专题	金属研究所_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.