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

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 elasticity stable with a slightly higher energy (32 meV/atom at 0.1 MPa) than that in the pyrite structure.

作者: Z.W.Chen Y.J.Tian R.P.Liu X.J.Guo Z.Y Liu M.Z.Ma Q.Jing G.Li X.Y.Zhang L.X.Li Q.Wang

作者单位: State Key Laboratory of Metastable Materials Science & Technology,Yanshan University, Qinhuangaao 066004, China

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 157-160

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）