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A novel superhard BN allotrope under cold compression of h-BN.
MedLine Citation:
PMID:  23449177     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Using first-principles calculations, we identify a new orthorhombic boron nitride (BN) phase (namely, P-BN; space group: Pmn21), which has similar topological structure to Bct-BN and Z-BN, but without the six-membered ring. This P-BN allotrope is energetically more favorable than previously reported Pnma-BN, Bct-BN and Z-BN phases. With only 0.06 eV/atom less stable than h-BN at ambient pressure, it can be formed from h-BN under cold compression at a low pressure of 4 GPa. The theoretical hardness and bulk modulus of the P-BN crystal are 403 GPa and 60.5 GPa, respectively, comparable to those of c-BN. Moreover, the P-BN phase along with Bct-BN and Z-BN are suggested as possible intermediate phases between h-BN and w-BN, which can be qualitatively explained by two empirical rules of Ostwald and Ostwald-Volmer.
Authors:
Xue Jiang; Jijun Zhao; Rajeev Ahuja
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-3-01
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  25     ISSN:  1361-648X     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2013 Mar 
Date Detail:
Created Date:  2013-3-1     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  -    
Other Details:
Languages:  ENG     Pagination:  122204     Citation Subset:  -    
Affiliation:
Department of Materials and Engineering, Royal Institute of Technology, SE-10044 Stockholm, Sweden. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, People's Republic of China.
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