Mechanical properties and electronic structure of superhard diamondlike BC5: A first-principles study

doi:10.1063/1.3195082

IMR OpenIR

	Mechanical properties and electronic structure of superhard diamondlike BC5: A first-principles study
	Wang, Yun-Jiang 1; Wang, Chong-Yu 1,2
通讯作者	Wang, Yun-Jiang(wangyunjiang05@mails.tsinghua.edu.cn)
	2009-08-15
发表期刊	JOURNAL OF APPLIED PHYSICS
ISSN	0021-8979
卷号	106 期号:4 页码:5
摘要	The mechanical properties and electronic structure of diamondlike BC5 are studied by ab initio method. The results for elastic moduli, stress-strain relationships, and ideal strengths are presented. The calculated properties agree well with the existing experiments. BC5 possesses very large elastic moduli and ideal strengths, suggesting its intrinsical superhard nature. Its ideal tensile strengths are much larger than ideal shear strengths. Electronic structures show that strong covalent bond network through sp(3) hybridization is the origin of excellent mechanical properties of BC5. The failure of BC5 is attributed to the breaking of the B-C bond. BC5 is predicted to be metallic and remains its electronic properties at finite strain. Our results show that BC5 has good prospect in electronic application as a superhard material. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3195082]
资助者	Ministry of Science and Technology of China
DOI	10.1063/1.3195082
收录类别	SCI
语种	英语
资助项目	Ministry of Science and Technology of China[2006CB605102]
WOS研究方向	Physics
WOS类目	Physics, Applied
WOS记录号	WOS:000270083800028
出版者	AMER INST PHYSICS
引用统计	被引频次：19[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/99260
专题	中国科学院金属研究所
通讯作者	Wang, Yun-Jiang
作者单位	1.Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Wang, Yun-Jiang,Wang, Chong-Yu. Mechanical properties and electronic structure of superhard diamondlike BC5: A first-principles study[J]. JOURNAL OF APPLIED PHYSICS,2009,106(4):5.
APA	Wang, Yun-Jiang,&Wang, Chong-Yu.(2009).Mechanical properties and electronic structure of superhard diamondlike BC5: A first-principles study.JOURNAL OF APPLIED PHYSICS,106(4),5.
MLA	Wang, Yun-Jiang,et al."Mechanical properties and electronic structure of superhard diamondlike BC5: A first-principles study".JOURNAL OF APPLIED PHYSICS 106.4(2009):5.