Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles

	Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles
	Wu ZJ ; Zhao EJ ; Xiang HP ; Hao XF ; Liu XJ ; Meng J
刊名	physical review b
	2007
卷号	76 期号:5 页码:文献编号：054115
关键词	HIGH-PRESSURE NITRIDE TEMPERATURE MARCASITE CHEMISTRY PLATINUM DIBORIDE NITROGEN DENSITY
ISSN号	1098-0121
通讯作者	wu zj
中文摘要	first principles calculations were performed to investigate the structural, elastic, and electronic properties of irn2 for various space groups: cubic fm-3m and pa-3, hexagonal p3(2)21, tetragonal p4(2)/mnm, orthorhombic pmmn, pnnm, and pnn2, and monoclinic p2(1)/c. our calculation indicates that the p2(1)/c phase with arsenopyrite-type structure is energetically more stable than the other phases. it is semiconducting (the remaining phases are metallic) and contains diatomic n-n with the bond distance of 1.414 a. these characters are consistent with the experimental facts that irn2 is in lower symmetry and nonmetallic. our conclusion is also in agreement with the recent theoretical studies that the most stable phase of irn2 is monoclinic p2(1)/c. the calculated bulk modulus of 373 gpa is also the highest among the considered space groups. it matches the recent theoretical values of 357 gpa within 4.3% and of 402 gpa within 7.8%, but smaller than the experimental value of 428 gpa by 14.7%. chemical bonding and potential displacive phase transitions are discussed for irn2. for irn3, cubic skutterudite structure (im-3) was assumed.
收录类别	SCI
语种	英语
WOS记录号	WOS:000249155100041
公开日期	2010-07-13
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/13305]
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	Wu ZJ,Zhao EJ,Xiang HP,et al. Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles[J]. physical review b,2007,76(5):文献编号：054115.
APA	Wu ZJ,Zhao EJ,Xiang HP,Hao XF,Liu XJ,&Meng J.(2007).Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles.physical review b,76(5),文献编号：054115.
MLA	Wu ZJ,et al."Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles".physical review b 76.5(2007):文献编号：054115.