First-principles studies of superhard BC8N structures
First-principles studies of superhard BC8N structures
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超硬BC8N结构的第一性原理研究
DOI：
10.1063/1.5090996
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发表时间：
2019-05
影响因子：
3.2
通讯作者：
Yu Dongli
中科院分区：
文献类型：
--
作者：
Gao Yufei;Ying Pan;Wu Yingju;Chen Shuai;Ma Mengdong;Wang Linyan;Zhao Zhisheng;Yu Dongli
我们报告的电子和力学性质的第一性原理计算的三个单斜晶系BC 8 N结构（空间群：Pm，No.6），即BC 8 N-1，BC 8 N-2，和BC 8 N-3，采用新开发的从头算粒子群优化方法的晶体结构预测。根据弹性常数和声子色散的计算结果，证实了这些BC 8 N结构的力学稳定性和动力学稳定性。在三种BC 8 N相中，BC 8 N-3的形成能为负，为−0.002 eV/atom，表明它可能是由金刚石和立方氮化硼合成的。电子性质的研究表明，所有三个BC 8 N相是间接带隙范围为2.52 eV至4.61 eV的半导体。使用半经验显微硬度理论模型，我们估计，三个BC 8 N相是潜在的超硬材料的维氏硬度为75.72，77.21，和78.43 GPa。基于Pugh准则，所提出的BC 8 N的B/G比为0.92、0.92和0.90，均高于金刚石的B/G比（0.83），这意味着它们具有延展性。这些优异的性能使BC 8 N材料在光学和电子器件吸收剂、切削工具、涂层等方面具有广泛的潜在应用。本文报道了三种单斜结构BC 8 N材料的电子和力学性质的第一性原理计算（空间群：Pm，No.6），即BC 8 N-1、BC 8 N-2和BC 8 N-3的晶体结构预测。根据弹性常数和声子色散的计算结果，证实了这些BC 8 N结构的力学稳定性和动力学稳定性。在三种BC 8 N相中，BC 8 N-3的形成能为负，为−0.002 eV/atom，表明它可能是由金刚石和立方氮化硼合成的。电子性质的研究表明，所有三个BC 8 N相是间接带隙范围为2.52 eV至4.61 eV的半导体。使用半经验显微硬度理论模型，我们估计，三个BC 8 N相是潜在的超硬材料的维氏硬度为75.72，77.21，和78.43 GPa。基于Pugh准则，给出了B/G比值的计算公式。
We report first-principles calculations of the electronic and mechanical properties of three monoclinic BC8N structures (space group: Pm, No. 6), namely, BC8N-1, BC8N-2, and BC8N-3, by employing a newly developed ab initio particle swarm optimization methodology for crystal structure prediction. The mechanical stability and dynamical stability of these BC8N structures are confirmed based on the calculated results of elastic constants and phonon dispersions. Among the three proposed BC8N phases, BC8N-3 has a negative formation energy of −0.002 eV/atom, indicating that it may be synthesized from diamond and cubic boron nitride. Investigation of their electronic properties shows that all three BC8N phases are semiconductors with an indirect bandgap ranging from 2.52 eV to 4.61 eV. Using a semiempirical microscopic hardness theoretical model, we estimate that the three BC8N phases are potential superhard materials with the Vickers hardness of 75.72, 77.21, and 78.43 GPa. Based on the Pugh criterion, the B/G ratios of the proposed BC8N are 0.92, 0.92, and 0.90, which are all higher than that of diamond (0.83), implying their ductile nature. These multiple excellent properties enable BC8N materials to have wide potential applications as optical and electronic device absorbents, cutting tools, coatings, and so on.We report first-principles calculations of the electronic and mechanical properties of three monoclinic BC8N structures (space group: Pm, No. 6), namely, BC8N-1, BC8N-2, and BC8N-3, by employing a newly developed ab initio particle swarm optimization methodology for crystal structure prediction. The mechanical stability and dynamical stability of these BC8N structures are confirmed based on the calculated results of elastic constants and phonon dispersions. Among the three proposed BC8N phases, BC8N-3 has a negative formation energy of −0.002 eV/atom, indicating that it may be synthesized from diamond and cubic boron nitride. Investigation of their electronic properties shows that all three BC8N phases are semiconductors with an indirect bandgap ranging from 2.52 eV to 4.61 eV. Using a semiempirical microscopic hardness theoretical model, we estimate that the three BC8N phases are potential superhard materials with the Vickers hardness of 75.72, 77.21, and 78.43 GPa. Based on the Pugh criterion, the B/G r...
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