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Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness
Wang, Zhen-Hua1; Kuang, Xiao-Yu1,2; Zhong, Ming-Min1; Lu, Peng1; Mao, Ai-Jie1; Huang, Xiao-Fen3
Corresponding AuthorWang, Zhen-Hua()
2011-09-01
Source PublicationEPL
ISSN0295-5075
Volume95Issue:6Pages:6
AbstractUsing 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
Funding OrganizationEducation Ministry of China ; National Natural science Foundation of China
DOI10.1209/0295-5075/95/66005
Indexed BySCI
Language英语
Funding ProjectEducation Ministry of China[20100181110086] ; National Natural science Foundation of China[10974138]
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000294996600025
PublisherEPL ASSOCIATION, EUROPEAN PHYSICAL SOCIETY
Citation statistics
Cited Times:21[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/105148
Collection中国科学院金属研究所
Corresponding AuthorWang, Zhen-Hua
Affiliation1.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
Recommended Citation
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.
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