Volume 1, Issue 2
Structures and Elastic Properties of Crystalline and Amorphous $BC_2N$ Solids

Chun-Qiang Zhuang, Xue Jiang, Ji-Jun Zhao & Xin Jiang

J. At. Mol. Sci., 1 (2010), pp. 126-133.

Published online: 2010-05

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  • 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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COPYRIGHT: © Global Science Press

  • Email address

jxue@lsec.cc.ac.cn (Xue Jiang)

zhaojj@dlut.edu.cn (Ji-Jun Zhao)

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@Article{JAMS-1-126, author = {Zhuang , Chun-QiangJiang , XueZhao , Ji-Jun and Jiang , Xin}, title = {Structures and Elastic Properties of Crystalline and Amorphous $BC_2N$ Solids}, journal = {Journal of Atomic and Molecular Sciences}, year = {2010}, volume = {1}, number = {2}, pages = {126--133}, 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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.020210.022310a}, url = {http://global-sci.org/intro/article_detail/jams/8073.html} }
TY - JOUR T1 - Structures and Elastic Properties of Crystalline and Amorphous $BC_2N$ Solids AU - Zhuang , Chun-Qiang AU - Jiang , Xue AU - Zhao , Ji-Jun AU - Jiang , Xin JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 126 EP - 133 PY - 2010 DA - 2010/05 SN - 1 DO - http://doi.org/10.4208/jams.020210.022310a UR - https://global-sci.org/intro/article_detail/jams/8073.html KW - $BC_2N,$ structure, elastic properties, superhard material. AB -

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.

Chun-Qiang Zhuang, Xue Jiang, Ji-Jun Zhao & Xin Jiang. (2019). Structures and Elastic Properties of Crystalline and Amorphous $BC_2N$ Solids. Journal of Atomic and Molecular Sciences. 1 (2). 126-133. doi:10.4208/jams.020210.022310a
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