Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1864444 | Physics Letters A | 2014 | 4 Pages |
Abstract
Here, a novel superhard orthorhombic allotrope of boron nitride (O-BN) with the space group of Pbam has been predicted using first-principles calculations. Our results revealed that O-BN simultaneously posses incompressible with a high bulk modulus of 397.38 GPa, and superhard properties with a high Vickers hardness of 65 GPa. Further phonon calculations show O-BN structure is dynamically stable. Moreover, it is thermodynamics energetically more preferable than previous proposed BN allotropes and a transparent insulator with an indirect band gap of about 4.85 eV. Our researches represent a significant step toward the exploration of superhard materials.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Physics and Astronomy (General)
Authors
Zhiguo Zhang, Mingchun Lu, Li Zhu, Lili Zhu, Yadan Li, Miao Zhang, Quan Li,