Using first-principles total energy calculations we investigate the structural, elastic, and electronic properties of OsB2 and OsB, respectively. The calculated equilibrium structural parameters of OsB2 are in agreement with the available experimental results. The calculations indicate that OsB in tungsten carbide is more energetically stable under the ambient condition than the metastable cesium chloride phase of OsB. Results of bulk modulus show that they are potential low compressible materials. The hardness of OsB2 is estimated by employing a semiempirical theory. The results indicate that OsB2 is an ultraincompressible material, but not a superhard material. The method designing superhard materials is different from one creating ultraincompressible materials. (c) 2006 American Institute of Physics.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据