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A novel superhard BN allotrope under cold compression of h-BN
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2013 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 25, no 12, 122204- p.Article in journal (Refereed) Published
Abstract [en]

Using first-principles calculations, we identify a new orthorhombic boron nitride (BN) phase (namely, P-BN; space group: Pmn2(1)), 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.

Place, publisher, year, edition, pages
2013. Vol. 25, no 12, 122204- p.
Keyword [en]
Boron-Nitride, Phase-Transformation, High-Temperature, High-Pressure, C-Bn, Diamond, Graphite
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-120282DOI: 10.1088/0953-8984/25/12/122204ISI: 000315598400004Scopus ID: 2-s2.0-84874883756OAI: oai:DiVA.org:kth-120282DiVA: diva2:614860
Funder
Swedish Research Council
Note

QC 20130408

Available from: 2013-04-08 Created: 2013-04-04 Last updated: 2017-12-06Bibliographically approved

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