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赵纪军
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教授   博士生导师   硕士生导师

任职 : 三束材料改性教育部重点实验室主任

性别: 男

毕业院校: 南京大学

学位: 博士

所在单位: 物理学院

学科: 凝聚态物理

电子邮箱: zhaojj@dlut.edu.cn

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Structural stability, mechanical and electronic properties of cubic BCxN crystals within a random solid solution model

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论文类型: 期刊论文

发表时间: 2009-10-07

发表刊物: JOURNAL OF PHYSICS-CONDENSED MATTER

收录刊物: SCIE、EI、PubMed、Scopus

卷号: 21

期号: 40

页面范围: 405401

ISSN号: 0953-8984

摘要: We propose a random solution model for cubic BCxN (0.21 < x < 19.28) crystals and compute the formation energies, elastic moduli and bandgaps for different compositions. Significant deviations of the elastic moduli and lattice parameters from the predictions of Vegard's law reveal that the BCxN solid solutions are not a simple mixing of diamond and cubic-BN. The computed bandgaps are substantially lower than those of diamond and BN. Compared to BC2N, the BCxN solids with higher carbon content (x > 2) exhibit better structural stability and higher elastic moduli, making them more attractive as potential superhard materials.

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