The mechanical properties and electronic structure of diamondlike BC(5) 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. BC(5) 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 BC(5). The failure of BC(5) is attributed to the breaking of the B-C bond. BC(5) is predicted to be metallic and remains its electronic properties at finite strain. Our results show that BC(5) has good prospect in electronic application as a superhard material. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3195082]
部门归属
[wang, yun-jiang; wang, chong-yu] tsinghua univ, dept phys, beijing 100084, peoples r china. [wang, chong-yu] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;wang, yj (reprint author), tsinghua univ, dept phys, beijing 100084, peoples r china;wangyunjiang05@mails.tsinghua.edu.cn
Y. J. Wang,C. Y. Wang. Mechanical properties and electronic structure of superhard diamondlike BC(5): A first-principles study[J]. Journal of Applied Physics,2009,106(4).
APA
Y. J. Wang,&C. Y. Wang.(2009).Mechanical properties and electronic structure of superhard diamondlike BC(5): A first-principles study.Journal of Applied Physics,106(4).
MLA
Y. J. Wang,et al."Mechanical properties and electronic structure of superhard diamondlike BC(5): A first-principles study".Journal of Applied Physics 106.4(2009).
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