Issue 32, 2011
From the journal:

Physical Chemistry Chemical Physics

Body-centered tetragonal B2N2: a novel sp3 bonding boron nitride polymorph

Bin Wen,*a   Jijun Zhao,b   Roderick Melnikc  and  Yongjun Tiana  

* Corresponding authors

a State Key Laboratory of Metastable Materials, Science and Technology, Yanshan University, Qinhuangdao 066004, China
E-mail: wenbin@ysu.edu.cn

b Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, P. R. China

c M2NeT Lab, Wilfrid Laurier University, Waterloo, 75 University Ave. West, Ontario, Canada

Abstract

A novel polymorph of boron nitride (BN) with a body-centered tetragonal structure (bct-BN) has been predicted using first-principles calculations. The structural, vibrational, and mechanical calculations indicated that bct-BN is mechanically stable at zero pressure. When pressure is above 6 GPa, bct-BN becomes energetically more stable than h-BN. The bct-BN appears to be an intermediate phase between h-BN and w-BN due to a low energy barrier from h-BN to w-BNvia bct-BN. Our results also indicated that the structure of unknown E-BN phase might be bct-BN.

Graphical abstract: Body-centered tetragonal B2N2: a novel sp3 bonding boron nitride polymorph

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Article information

DOI
https://doi.org/10.1039/C1CP20435A
Article type
Paper
Submitted
19 Feb 2011
Accepted
25 May 2011
First published
13 Jul 2011

Phys. Chem. Chem. Phys., 2011,13, 14565-14570

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Body-centered tetragonal B2N2: a novel sp3 bonding boron nitride polymorph

B. Wen, J. Zhao, R. Melnik and Y. Tian, Phys. Chem. Chem. Phys., 2011, 13, 14565 DOI: 10.1039/C1CP20435A

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