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论文类型：期刊论文

发表时间：2008-06-13

发表刊物：PHYSICAL REVIEW LETTERS

收录刊物：SCIE、EI、PubMed

卷号：100

期号：23

页面范围：235504

ISSN号：0031-9007

摘要：We show that electronegativity can be used to effectively identify the hardness of crystal materials on the basis of a new microscopic model for hardness. Bond electronegativity is proposed to characterize the electron-holding energy of a bond, which is the intrinsic origin of hardness. Applying this model to c-BC2N materials, we confirm the proper bond composition of the experimentally observed phase of c-BC2N, in which the bond ratio N(C-C)N(B-N)N(B-C)N(C-N) is 3:3:1:1. A number of bonds that can or cannot form a superhard material are qualitatively distinguished, which enables us to explore novel superhard materials by screening possible elemental combinations.