title: Structural stability, mechanical and electronic properties of cubic BC(x)N crystals within a random solid solution model.
abstract: We propose a random solution model for cubic BC(x)N (0.21<x<19.28) crystals and compute the formation energies, elastic moduli and bandgaps for different compositions. Significant deviations of the elastic moduli and lattice parameters from the predictions of Vegard's law reveal that the BC(x)N solid solutions are not a simple mixing of diamond and cubic-BN. The computed bandgaps are substantially lower than those of diamond and BN. Compared to BC(2)N, the BC(x)N solids with higher carbon content (x>2) exhibit better structural stability and higher elastic moduli, making them more attractive as potential superhard materials.
authors.affiliation: School of Physics and Optoelectronic Technology and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, People's Republic of China. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Ministry of Education, Dalian University of Technology, Dalian 116024, People's Republic of China.
authors.forename: Chunqiang
authors.initials: C
authors.lastname: Zhuang
authors.forename: Jijun
authors.initials: J
authors.lastname: Zhao
authors.forename: Xue
authors.initials: X
authors.lastname: Jiang
authors.forename: Xin
authors.initials: X
authors.lastname: Jiang