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 - <p style="text-align: justify;">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&#39;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.</p>