Electronegativity identification of novel superhard materials
发表时间：2019-03-10
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- 论文类型：
- 期刊论文
- 第一作者：
- Li, Keyan
- 通讯作者：
- Xue, DF (reprint author), Dalian Univ Technol, Dept Mat Sci & Chem Engn, Dalian 116012, Peoples R China.
- 合写作者：
- Wang, Xingtao,Zhang, Fangfang,Xue, Dongfeng
- 发表时间：
- 2008-06-13
- 发表刊物：
- PHYSICAL REVIEW LETTERS
- 收录刊物：
- SCIE、EI、PubMed
- 文献类型：
- J
- 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.
- 是否译文：
- 否
