Stability and strength of transition-metal tetraborides and triborides

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dc.contributor.author Zhang, R. F.
dc.contributor.author Legut, Dominik
dc.contributor.author Lin, Z. J.
dc.contributor.author Zhao, Y. S.
dc.contributor.author Mao, H. K.
dc.contributor.author Veprek, S.
dc.date.accessioned 2012-08-01T07:06:33Z
dc.date.available 2012-08-01T07:06:33Z
dc.date.issued 2012
dc.identifier.citation Physical review letters. 2012, vol. 108, issue 26, art. no. 255502. cs
dc.identifier.issn 0031-9007
dc.identifier.issn 1079-7114
dc.identifier.issn 1092-0145
dc.identifier.uri http://hdl.handle.net/10084/94944
dc.description.abstract Using density functional theory, we show that the long-believed transition-metal tetraborides (TB4) of tungsten and molybdenum are in fact triborides (TB3). This finding is supported by thermodynamic, mechanical, and phonon instabilities of TB4, and it challenges the previously proposed origin of superhardness of these compounds and the predictability of the generally used hardness model. Theoretical calculations for the newly identified stable TB3 structure correctly reproduce their structural and mechanical properties, as well as the experimental x-ray diffraction pattern. However, the relatively low shear moduli and strengths suggest that TB3 cannot be intrinsically stronger than c-BN. The origin of the lattice instability of TB3 under large shear strain that occurs at the atomic level during plastic deformation can be attributed to valence charge depletion between boron and metal atoms, which enables easy sliding of boron layers between the metal ones. cs
dc.format.extent 2761598 bytes cs
dc.format.mimetype application/pdf cs
dc.language.iso en cs
dc.publisher American Physical Society cs
dc.relation.ispartofseries Physical review letters cs
dc.relation.uri http://dx.doi.org/10.1103/PhysRevLett.108.255502 cs
dc.title Stability and strength of transition-metal tetraborides and triborides cs
dc.type article cs
dc.identifier.location Není ve fondu ÚK cs
dc.identifier.doi 10.1103/PhysRevLett.108.255502
dc.rights.access openAccess
dc.type.version submittedVersion
dc.type.status Peer-reviewed cs
dc.description.source Web of Science cs
dc.description.volume 108 cs
dc.description.issue 26 cs
dc.description.firstpage art. no. 255502 cs
dc.identifier.wos 000305568700016

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