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Superhard Semiconducting Phase of Osmium Tetraboride Stabilizing at 11 GPa
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 40, 23165-23171 p.Article in journal (Refereed) Published
Abstract [en]

Employing a systematic first-principles investigation with crystal structure searching based on an evolutionary algorithm, we have uncovered the, novel phase (P4(2)/nmc) of OsB4 with, a novel superhardness and semiconducting state. In this investigation, metal-to-semiconductor phase transition:is predicted at only a few gigapascals above ambient pressure, i.e, 11 GPa. As a result, the P4(2)/nmc phase, should potentially become a metastable phase at ambient pressure. The Vickers (polycrystalline) hardness and the band gap of the semiconducting phase are calculated to be 60 GPa and 2.90 eV, respectively. These findings indicate that the P4(2)/nmc phase might be a promising superhard-semiconducting material which could be used in cutting and drilling tools, material coating, and other advanced optical technologies. Moreover, under further compression up-to 300 Q-Pa, the semiconducting phase transforms into a metallic P6(3)/mmc phase at 134 GPa, and then another predicted metallic phase with a Circa symmetry emerges beyond 270 GPa. Both dynamic and elastic stabilities are fully investigated to ensure the existence of the predicted phases.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016. Vol. 120, no 40, 23165-23171 p.
National Category
Nano Technology
Identifiers
URN: urn:nbn:se:kth:diva-196396DOI: 10.1021/acs.jpcc.6b07976ISI: 000385607000044ScopusID: 2-s2.0-84991713039OAI: oai:DiVA.org:kth-196396DiVA: diva2:1050280
Funder
Swedish Research Council
Note

QC 20161128

Available from: 2016-11-28 Created: 2016-11-14 Last updated: 2016-11-28Bibliographically approved

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