Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness

doi:10.1209/0295-5075/95/66005

IMR OpenIR

	Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness
	Wang, Zhen-Hua 1; Kuang, Xiao-Yu 1,2; Zhong, Ming-Min 1; Lu, Peng 1; Mao, Ai-Jie 1; Huang, Xiao-Fen 3
通讯作者	Wang, Zhen-Hua()
	2011-09-01
发表期刊	EPL
ISSN	0295-5075
卷号	95 期号:6 页码:6
摘要	Using first-principles calculations, the elastic constant, structural phase transition and effect of metallic bonding on the hardness of OsN2 under high pressure are investigated by means of the pseudopotential plane-waves method. Five candidate structures are chosen to investigate for OsN2, namely, the pyrite, CoSb2-type, marcasite, simple hexagonal and tetragonal structures. A comparison among the formation energies of OsN2 explains the synthesis of OsN2 marcasite under high pressure. On the basis of the third-order Birch-Murnaghan equation of states, the transition pressure P-t (P-t = 223 GPa) between the marcasite and simple tetragonal phase is determinated. Elastic constants, shear modulus, Young's modulus, Poisson's ratio and Debye temperature are derived. The calculated values are, generally speaking, in good agreement with experiments and other theoretical calculations. Our calculation indicates that the N-N bond length is one determinative factor for the ultrahigh bulk moduli of the heavy-transition-metal dinitrides. Moreover, based on Mulliken overlap population analysis in first-principles technique, a semiempirical method to evaluate the hardness of multicomponent crystals with partial metallic bonding is presented. The effect of metallic bonding on the hardness of OsN2 is investigated and the hardness shows a gradual decrease rather than increase under compression, which is different from diamond. This is a quantitative investigation on the structural properties of OsN2, and it still awaits experimental confirmation. Copyright (C) EPLA, 2011
资助者	Education Ministry of China ; National Natural science Foundation of China
DOI	10.1209/0295-5075/95/66005
收录类别	SCI
语种	英语
资助项目	Education Ministry of China[20100181110086] ; National Natural science Foundation of China[10974138]
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000294996600025
出版者	EPL ASSOCIATION, EUROPEAN PHYSICAL SOCIETY
引用统计	被引频次：22[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/321006/105148
专题	中国科学院金属研究所
通讯作者	Wang, Zhen-Hua
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 3.Sichuan Normal Univ, Dept Phys, Chengdu 610068, Peoples R China
推荐引用方式 GB/T 7714	Wang, Zhen-Hua,Kuang, Xiao-Yu,Zhong, Ming-Min,et al. Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness[J]. EPL,2011,95(6):6.
APA	Wang, Zhen-Hua,Kuang, Xiao-Yu,Zhong, Ming-Min,Lu, Peng,Mao, Ai-Jie,&Huang, Xiao-Fen.(2011).Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness.EPL,95(6),6.
MLA	Wang, Zhen-Hua,et al."Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness".EPL 95.6(2011):6.