First-principles study of O-BN: A sp3-bonding boron nitride allotrope
First-principles study of O-BN: A sp3-bonding boron nitride allotrope
复制标题
O-BN：sp3键合氮化硼同素异形体的第一性原理研究
DOI：
10.1063/1.4751031
复制
发表时间：
2012-09-01
影响因子：
3.2
通讯作者：
Tian, Yongjun
中科院分区：
文献类型：
--
作者：
Huang, Quan;Yu, Dongli;Tian, Yongjun
A fully tetrahedrally bonded boron nitride (BN) allotrope with an orthorhombic structure (O-BN) was investigated through first-principles calculations. O-BN has a bulk modulus of 371.8 GPa and a hardness of 66.4 GPa, thereby making it a superhard material with potential technological and industrial applications. O-BN becomes thermodynamically more stable than layered hexagonal BN (h-BN) at pressure above 1.5 GPa and is more favorable than the recently reported Pct-BN at any pressure. The phase transformations from h-BN and BN nanotubes to O-BN were respectively simulated, indicating the feasible synthesis of this superhard phase.
