Structures and Elastic Properties of Crystalline and Amorphous $BC_2N$ Solids

Authors

  • Chun-Qiang Zhuang Key Laboratory of Materials Modification by Laser, Ion and Electron Beams of Ministry of Education, Dalian University of Technology, Dalian 116024, China
  • Xue Jiang Key Laboratory of Materials Modification by Laser, Ion and Electron Beams of Ministry of Education, Dalian University of Technology, Dalian 116024, China
  • Ji-Jun Zhao Laboratory of Materials Modification by Laser, Electron, and Ion Beams, School of Physics and Optoelectronic Technology and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China
  • Xin Jiang Institute of Materials Engineering, University of Siegen, Paul-Bonatz-Strae 9-11, D-57076 Siegen, Germany

DOI:

https://doi.org/10.4208/jams.020210.022310a

Keywords:

$BC_2N, $ structure, elastic properties, superhard material.

Abstract

Crystalline and amorphous $BC_2N$ supercells with 216 atoms have been constructed by random distributions of $B,$ $C,$ and $N$ atoms in the diamond lattice and amorphous sp$^3$ carbon structure, respectively. The atomic structures of these two systems were relaxed using density functional theory, and their mechanical properties including the bulk modulus, shear modulus, and Young's modulus were computed. Crystalline $BC_2N$ possess higher elastic moduli than those of cubic $BN.$ Amorphous $BC_2N$ exhibit reasonable elastic moduli and appreciable ductility with a large ratio between the bulk modulus and shear modulus. Both crystalline and amorphous $BC_2N$ are superior candidates as superhard materials.

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Published

2010-01-01

Issue

Vol. 1 No. 2 (2010)

Section

Articles