Superhard hexagonal transition metal and its carbide and nitride: Os, OsC, and OsN
Superhard hexagonal transition metal and its carbide and nitride: Os, OsC, and OsN
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DOI：
10.1103/physrevb.72.052105
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发表时间：
2005-08
影响因子：
3.7
通讯作者：
Jin-Cheng Zheng
中科院分区：
文献类型：
--
作者：
Jin-Cheng Zheng
最近的实验结果表明，锇的体积模量与金刚石相当。根据第一性原理计算，我们检查了金刚石、Os、OsC、OsN 以及立方氮化硼在压力下的可压缩性。我们表明，六方结构中的 Os、OsC 和 OsN 的可压缩性低于立方相。六方晶系Os、立方晶系Os和六方晶系OsC的体积模量小于金刚石，但大于立方BN。我们的研究结果表明，六方晶系 OsC 是一种有前途的超硬材料。
Recent experimental findings suggest that the bulk modulus of osmium is comparable to that of diamond. From first principles calculations we examine the compressibility of diamond, Os, OsC, OsN, andas well as cubic BN under pressure. We show that Os, OsC, and OsN in the hexagonal structures are less compressible than their cubic phases. The bulk moduli of hexagonal Os, cubic Os, and hexagonal OsC are smaller than that of diamond but larger than cubic BN. Our results indicate that the hexagonal OsC is a promising superhard material.