Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

	Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations
	Hao XF ; Wu ZJ ; Xu YH ; Zhou DF ; Liu XJ ; Meng J
刊名	journal of physics-condensed matter
	2007
卷号	19 期号:19 页码:文献编号：196212
关键词	CRYSTAL STRUCTURE HIGH-PRESSURE NITRIDES BORIDES DESIGN OSB2 RUB2
ISSN号	0953-8984
通讯作者	meng j
中文摘要	we investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides tmb2 (tm = hf, ta, w, re, os and ir, pt) in the pmmn space group using the ab initio pseudopotential total energy method. our calculations indicate that there is a relationship between elastic constant and valence electron concentration (vec): the bulk modulus and shear modulus achieve their maximum when the vec is in the range of 6.8-7.2. in addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the fermi level, which determines the cohesive energy and elastic properties. the maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of tm d-b p bonding states without filling the antibonding states. on the basis of the observed relationship, we predict that alloying w and re in the orthorhombic structure osb2 might be harder than alloying the ir element. indeed, the further calculations confirmed this expectation.
收录类别	SCI
语种	英语
WOS记录号	WOS:000246567300020
公开日期	2010-07-13
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/14259]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Hao XF,Wu ZJ,Xu YH,et al. Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations[J]. journal of physics-condensed matter,2007,19(19):文献编号：196212.
APA	Hao XF,Wu ZJ,Xu YH,Zhou DF,Liu XJ,&Meng J.(2007).Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations.journal of physics-condensed matter,19(19),文献编号：196212.
MLA	Hao XF,et al."Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations".journal of physics-condensed matter 19.19(2007):文献编号：196212.