Structure, bonding, and possible superhardness of CrB4
文献类型：期刊论文
| 作者 | H. Y. Niu ; J. Q. Wang ; X. Q. Chen ; D. Z. Li ; Y. Y. Li ; P. Lazar ; R. Podloucky ; A. N. Kolmogorov |
| 刊名 | Physical Review B
 |
| 出版日期 | 2012 |
| 卷号 | 85期号:14 |
| 关键词 | crystal-structure rhenium diboride pressure boron hardness diamond harder |
| ISSN号 | 1098-0121 |
| 中文摘要 | By electron and x-ray diffractionwe establish that the CrB4 compound discovered over 40 years ago crystallizes in the oP 10 (Pnnm) structure, in disagreement with previous experiments but in agreement with a recent first-principles prediction. The 3D boron network in this structure is a distorted version of the rigid carbon sp(3) network proposed recently for the high-pressure C-4 allotrope. Our systematic density functional theory analysis of the electronic, structural, and elastic properties in ten related transition metal TMB4 tetraborides (TM = Ti, V, Cr, Mn, Fe and Y, Zr, Nb, Mo, Tc) identifies CrB4 as the prime candidate to be a superhard material. In particular, the compound's calculated weakest shear and tensile stresses exceed 50 GPa, and its Vickers hardness is estimated to be 48 GPa. We compare the reported and estimated Vickers hardness for notable (super) hard materials and find that the CrB4 calculated value is exceptionally high for a material synthesizable under standard ambient-pressure conditions. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60173]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | H. Y. Niu,J. Q. Wang,X. Q. Chen,et al. Structure, bonding, and possible superhardness of CrB4[J]. Physical Review B,2012,85(14). |
| APA | H. Y. Niu.,J. Q. Wang.,X. Q. Chen.,D. Z. Li.,Y. Y. Li.,...&A. N. Kolmogorov.(2012).Structure, bonding, and possible superhardness of CrB4.Physical Review B,85(14). |
| MLA | H. Y. Niu,et al."Structure, bonding, and possible superhardness of CrB4".Physical Review B 85.14(2012). |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。