Electronic structure, phase stability, and hardness of the osmium borides, carbides, nitrides, and oxides: First-principles calculations
Electronic structure, phase stability, and hardness of the osmium borides, carbides, nitrides, and oxides: First-principles calculations
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硼化物、碳化物、氮化物和氧化物的电子结构、相稳定性和硬度：第一性原理计算
DOI：
10.1016/j.jpcs.2008.03.008
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发表时间：
2008-08-01
影响因子：
4
通讯作者：
Zou, Guangtian
中科院分区：
文献类型：
--
作者：
Zhang, Miao;Wang, Mei;Zou, Guangtian
利用第一性原理计算系统地研究了OsB、OsB2、OSC、OS2、OsN和OsN2的化学键、弹性行为、相稳定性和硬度。计算表明，在这些化合物中的化学键是共价和离子成分的混合物。OsB、OsC和OsN的结构稳定性可以从键态的能带填充来理解，结果表明六方碳化钨结构更稳定。这些锇化合物的硬度计算使用从头算和半经验模型计算。从头算硬度的分析表明，大的占领和高强度的共价键是至关重要的超硬材料，并没有明确的联系，这些锇化合物的体积模量和硬度。(c)2008爱思唯尔有限公司保留所有权利。
The chemical bonding, elastic behavior, phase stability, and hardness of OsB, OsB2, OSC, OS2, OsN, and OsN2 have been systematically studied using first-principles calculations. The calculation suggests that the chemical bonding in these compounds is a mixture of covalent and ionic components. The structural stability of OsB, OsC, and OsN can be understood in terms of the band filling of the bonding states, and the results indicate that the hexagonal tungsten carbide structure is more stable. The hardness of these osmium compounds is calculated using both ab initio and semiempirical model calculations. Analysis of the ab initio hardness suggested that the large occupations and high strength of the covalent bonds are crucial for a superhard material, and there is no clear connection between bulk modulus and hardness in these osmium compounds. (c) 2008 Elsevier Ltd. All rights reserved.