First-principle calculation on structures and properties of diamond-like B3C10N3 compound
First-principle calculation on structures and properties of diamond-like B3C10N3 compound
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类金刚石B3C10N3化合物结构与性能的第一性原理计算
DOI：
10.1016/j.jallcom.2009.03.130
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发表时间：
2009-07
影响因子：
6.2
通讯作者：
中科院分区：
文献类型：
--
作者：
类金刚石B3C10N3模型是由能量最低的单层B3C10N3堆叠而成。采用基于密度泛函理论（DFT）的CASTEP代码进行第一性原理计算，并研究了模型的基本物理性质。类金刚石B3C10N3是半导体，直接能隙为1.65eV。弹性常数(Cij)结果满足Born准则，显示出机械稳定性。计算得出体积模量约为398GPa，根据共价晶体的硬度公式计算出硬度约为60.6GPa，可能是超硬材料之一。提出从层状 B3C10N3 到类金刚石的转变压力约为 25.3GPa。
Diamond-like B3C10N3model was built by stacking monolayer B3C10N3which has the lowest energy. The first-principle calculations were performed by CASTEP code based on density functional theory (DFT) and basal physical properties of the model were investigated. The diamond-like B3C10N3is semiconducting with direct energy gap of 1.65eV. The results of elastic constants (Cij) satisfy the Born criteria, showing the mechanical stability. Bulk modulus calculated is about 398GPa, with hardness about 60.6GPa calculated by hardness formula of the covalent crystal, which might be one of superhard materials. The transformation pressure from layered B3C10N3to diamond-like was proposed at about 25.3GPa.
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DOI：
10.1039/c39930001133
发表时间：
1993
期刊：
Journal of The Chemical Society, Chemical Communications
影响因子：
--
作者：
M. Kawaguchi;T. Kawashima
通讯作者：
M. Kawaguchi;T. Kawashima
影响因子：
8.6
作者：
Gao, FM;He, JL;Tian, YJ
通讯作者：
Tian, YJ
影响因子：
6.7
作者：
Lihua Liu;Yuxin Wang;Kecheng Feng;Yingai Li;Weiqing Li;Chunhong Zhao;Yongnian Zhao
通讯作者：
Lihua Liu;Yuxin Wang;Kecheng Feng;Yingai Li;Weiqing Li;Chunhong Zhao;Yongnian Zhao
DOI：
10.1103/physrevb.53.14161
发表时间：
1996-06
期刊：
Physical review. B, Condensed matter
影响因子：
--
作者：
Nozaki;Itoh
通讯作者：
Nozaki;Itoh
DOI：
10.1103/physrevb.52.14971
发表时间：
1995-11
期刊：
Physical review. B, Condensed matter
影响因子：
--
作者：
Y. Miyamoto;M. Cohen;S. Louie
通讯作者：
Y. Miyamoto;M. Cohen;S. Louie