Mechanical and electronic properties of hard rhenium diboride of low elastic compressibility studied by first-principles calculation
Mechanical and electronic properties of hard rhenium diboride of low elastic compressibility studied by first-principles calculation
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DOI：
10.1063/1.2805196
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发表时间：
2007-11
影响因子：
4
通讯作者：
Ruifeng Zhang;S. Vepřek;A. Argon
中科院分区：
文献类型：
--
作者：
Ruifeng Zhang;S. Vepřek;A. Argon
用第一性原理方法计算了hcp-ReB 2的力学和电子性质。计算的极限平衡力学性能与现有的实验和理论数据是一致的。计算的弹性模量表明，hcp-ReB 2具有低的压缩性，并且最有可能是本质上脆性的材料，但与c-BN相比，其相对较低的理想剪切强度表明其本质上并不比c-BN更强/更硬。基于计算的电子态密度和价电荷密度分布，hcp-ReB 2的成键性质进行了研究，以获得更深入的了解力学性能的物理起源。
The mechanical and electronic properties of hcp-ReB2 are calculated by a first-principles approach. The calculated extreme equilibrium mechanical properties are consistent with the available experimental and theoretical data. The calculated elastic moduli suggest that hcp-ReB2 has a low compressibility and is most likely an intrinsically brittle material, but its relatively low ideal shear strength, as compared with c-BN, indicates that it is not intrinsically stronger/harder than c-BN. Based on the calculated electronic density of states and valence charge density distribution, the bonding nature of hcp-ReB2 is examined to obtain a deeper insight into the physical origin of the mechanical properties.