Elastic constants and anisotropy of beta-BC(2)N under pressure

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	Elastic constants and anisotropy of beta-BC(2)N under pressure
	J. Chang; X. R. Chen; D. Q. Wei; X. L. Yuan
	2010
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	405 期号:17 页码:3751-3755
摘要	Structural, elastic constants and anisotropy of the potential superhard orthorhombic structure boron carbonitride beta-BC(2)N under hydrostatic pressure up to 100 GPa have been studied using density functional theory within the local density approximation (LDA) as well as the generalized gradient approximation (GGA) for exchange and correlation. The results are in excellent agreement with available experimental data and other theoretical results. Changes of lattice constants, the cell volume, elastic constants, and elastic anisotropy of beta-BC(2)N under hydrostatic loading are examined, and the bulk modulus B(0) and its pressure derivative B'(0) are fitted from the volume-pressure relation. It is concluded that beta-BC(2)N is a brittle and hard material in nature up to 100 GPa and is next to diamond in hardness. An analysis for the calculated elastic constant has been made to reveal the mechanical stability of beta-BC(2)N up to 100 GPa. (C) 2010 Elsevier B.V. All rights reserved.
部门归属	[chang, jing; chen, xiang-rong; yuan, xiao-li] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [wei, dong-qing] shanghai jiao tong univ, coll life sci & biotechnol, shanghai 200240, peoples r china.;chen, xr (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china;x.r.chen@tom.com dqwei@sjtu.edu.cn
关键词	Elastic Properties Anisotropy Density Functional Theory Beta-bc(2)n Ab-initio Cubic Bc2n Hexagonal Bc2n Crystals Instabilities Dynamics Diamond Stress
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31016
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Chang,X. R. Chen,D. Q. Wei,et al. Elastic constants and anisotropy of beta-BC(2)N under pressure[J]. Physica B-Condensed Matter,2010,405(17):3751-3755.
APA	J. Chang,X. R. Chen,D. Q. Wei,&X. L. Yuan.(2010).Elastic constants and anisotropy of beta-BC(2)N under pressure.Physica B-Condensed Matter,405(17),3751-3755.
MLA	J. Chang,et al."Elastic constants and anisotropy of beta-BC(2)N under pressure".Physica B-Condensed Matter 405.17(2010):3751-3755.