Crystal structure and physical properties of OsN2 and PtN2 in the marcasite phase

被引:76
作者
Chen, Z. W. [1 ]
Guo, X. J. [1 ]
Liu, Z. Y. [1 ]
Ma, M. Z. [1 ]
Jing, Q. [1 ]
Li, G. [1 ]
Zhang, X. Y. [1 ]
Li, L. X. [1 ]
Wang, Q. [1 ]
Tian, Y. J. [1 ]
Liu, R. P. [1 ]
机构
[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
关键词
D O I
10.1103/PhysRevB.75.054103
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We have theoretically evaluated a recently synthesized OsN2 that was shown to have a large bulk modulus, and we propose a structure that is isostructural with marcasite with the space group Pnnm. The calculated lattice constants, bulk modulus, and x-ray diffraction spectrum of OsN2 are in good agreement with the experimental results. Calculations of bulk modulus and hardness indicate that the marcasite-type OsN2 is an ultraincompressible material instead of a superhard one. The possibility of the marcasite PtN2 has also been investigated, showing that the marcasite PtN2 could exist as a metastable phase at pressures up to 50 GPa, being elastically stable with a slightly higher energy (32 meV/atom at 0.1 MPa) than that in the pyrite structure.
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页数:4
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