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

来源：

PHYSICAL REVIEW B | 2007年 / 75卷 / 05期

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.

引用

页数：4

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