Point defects stabilise cubic Mo-N and Ta-N

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dc.contributor.authorKoutná, Nikolacs
dc.contributor.authorHolec, Davidcs
dc.contributor.authorSvoboda, Ondřejcs
dc.contributor.authorKlimashin, Fedorcs
dc.contributor.authorMayrhofer, Paulcs
dc.coverage.issue37cs
dc.coverage.volume49cs
dc.date.issued2016-08-22cs
dc.description.abstractWe employab initio calculations to investigate energetics of point defects in metastable rocksalt cubic Ta-N and Mo-N. Our results reveal a strong tendency to off-stoichiometry, i.e. defected structures are predicted to be more stable than perfect ones with 1:1 metal-to-nitrogen stoichiometry, in agreement with previous literature reports. While Ta-N significantly favours metal vacancies, Mo-N exhibits similar energies of formation regardless of the vacancy type (V Mo , V N ) as long as their concentration is below ?15at.\% . The overall lowest energy of formation were obtained for Ta 0.78 N and Mo 0.91 N , which are hence predicted to be the most stable compositions. To account for various experimental condition during synthesis, we further evaluated the phase stability as a function of chemical potential of individual species. The proposed phase diagrams reveal four stable compositions, Mo 0.84 N , Mo 0.91 N , MoN 0.69 and MoN 0.44 , in the case of Mo-N and nine stable compositions in the case of Ta-N indicating the crucial role of metal under-stoichiometry, since Ta 0.75 N and Ta 0.78 N significantly dominate the diagram. These results are important for understanding and designing experiments using non-equilibrium deposition techniques. Finally, we discuss a role of defects ordering and estimate a cubic lattice parameter as a function of a defect contents.en
dc.formattextcs
dc.format.extent1-8cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationJournal of Physics D: Applied Physics. 2016, vol. 49, issue 37, p. 1-8.en
dc.identifier.doi10.1088/0022-3727/49/37/375303cs
dc.identifier.issn0022-3727cs
dc.identifier.other127123cs
dc.identifier.urihttp://hdl.handle.net/11012/203171
dc.language.isoencs
dc.publisherIOP PUBLISHING LTDcs
dc.relation.ispartofJournal of Physics D: Applied Physicscs
dc.relation.urihttp://dx.doi.org/10.1088/0022-3727/49/37/375303cs
dc.rightsCreative Commons Attribution 3.0 Unportedcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/0022-3727/cs
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/cs
dc.subjectMo-Nen
dc.subjectTa-Nen
dc.subjectpoint defectsen
dc.subjectvacanciesen
dc.subjectstabilityen
dc.subjectDFTen
dc.titlePoint defects stabilise cubic Mo-N and Ta-Nen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-127123en
sync.item.dbtypeVAVen
sync.item.insts2025.02.03 15:49:15en
sync.item.modts2025.01.17 18:41:25en
thesis.grantorVysoké učení technické v Brně. Fakulta strojního inženýrství. Ústav mechaniky těles, mechatroniky a biomechanikycs
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