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个人信息Personal Information
教授
博士生导师
硕士生导师
性别：女
毕业院校：大连理工大学
学位：博士
所在单位：物理学院
学科：凝聚态物理
办公地点：物理学院415
联系方式：jiangx@dlut.edu.cn
电子邮箱：Jiangx@dlut.edu.cn
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.