On energetics of allotrope transformations in transition-metal diborides via plane-by-plane shearing

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dc.contributor.authorLeiner, Thomascs
dc.contributor.authorKoutná, Nikolacs
dc.contributor.authorJanovec, Jozefcs
dc.contributor.authorZelený, Martincs
dc.contributor.authorMayrhofer, Paulcs
dc.contributor.authorHolec, Davidcs
dc.coverage.issue1cs
dc.coverage.volume215cs
dc.date.accessioned2024-02-14T14:46:03Z
dc.date.available2024-02-14T14:46:03Z
dc.date.issued2023-06-29cs
dc.description.abstractTransition metal diborides crystallize in the a, y, or w type structure, in which pure transition metal layers alternate with pure boron layers stacked along the hexagonal [0001] axis. Here we view the prototypes as different stackings of the transition metal planes and suppose they can transform from one into another by a displacive transformation. Employing first-principles calculations, we simulate sliding of individual planes in the group IV-VII transition metal diborides along a transformation pathway connecting the a, y, and w structure. Chemistry-related trends are predicted in terms of energetic and structural changes along a transformation pathway, together with the mechanical and dynamical stability of the different stackings. Our results suggest that MnB2 and MoB2 possess the overall lowest sliding barriers among the investigated TMB2s. Furthermore, we discuss trends in strength and ductility indicators, including Young's modulus or Cauchy pressure, derived from elastic constants.en
dc.formattextcs
dc.format.extent112329--cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationVACUUM. 2023, vol. 215, issue 1, p. 112329--.en
dc.identifier.doi10.1016/j.vacuum.2023.112329cs
dc.identifier.issn1879-2715cs
dc.identifier.orcid0000-0001-6715-4088cs
dc.identifier.other184357cs
dc.identifier.researcheridC-5602-2013cs
dc.identifier.scopus57076741200cs
dc.identifier.urihttps://hdl.handle.net/11012/244959
dc.language.isoencs
dc.publisherElseviercs
dc.relation.ispartofVACUUMcs
dc.relation.urihttps://www.sciencedirect.com/science/article/pii/S0042207X23005262cs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/1879-2715/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjectAb initio calculationsen
dc.subjectTransition metal diboridesen
dc.subjectShearen
dc.subjectStacking sequenceen
dc.subjectPhase stabilityen
dc.titleOn energetics of allotrope transformations in transition-metal diborides via plane-by-plane shearingen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-184357en
sync.item.dbtypeVAVen
sync.item.insts2024.02.14 15:46:03en
sync.item.modts2024.02.14 15:14:33en
thesis.grantorVysoké učení technické v Brně. Fakulta strojního inženýrství. Ústav materiálových věd a inženýrstvícs
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