Impact of d-states on transition metal impurity diffusion in TiN

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dc.contributor.authorNayak, Ganesh Kumarcs
dc.contributor.authorHolec, Davidcs
dc.contributor.authorZelený, Martincs
dc.coverage.issue1cs
dc.coverage.volume13cs
dc.date.accessioned2024-02-14T10:46:12Z
dc.date.available2024-02-14T10:46:12Z
dc.date.issued2023-05-22cs
dc.description.abstractIn this work, we studied the energetics of diffusion-related quantities of transition-metal impurities in TiN, a prototype ceramic protective coating. We use ab-initio calculations to construct a database of impurity formation energies, vacancy-impurity binding energies, migration, and activation energies of 3d and selected 4d and 5d elements for the vacancy-mediated diffusion process. The obtained trends suggest that the trends in migration and activation energies are not fully anti-correlated with the size of the migration atom. We argue that this is caused by a strong impact of chemistry in terms of binding. We quantified this effect for selected cases using the density of electronic states, Crystal Orbital Hamiltonian Population analysis, and charge density analysis. Our results show that the bonding of impurities in the initial state of a diffusion jump (equilibrium lattice position), as well as the charge directionality at the transition state (energy maximum along the diffusion jump pathway), significantly impact the activation energies.en
dc.formattextcs
dc.format.extent1-11cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationScientific Reports. 2023, vol. 13, issue 1, p. 1-11.en
dc.identifier.doi10.1038/s41598-023-34768-7cs
dc.identifier.issn2045-2322cs
dc.identifier.orcid0000-0001-6715-4088cs
dc.identifier.other187161cs
dc.identifier.researcheridC-5602-2013cs
dc.identifier.scopus57076741200cs
dc.identifier.urihttps://hdl.handle.net/11012/244950
dc.language.isoencs
dc.publisherSpringer Naturecs
dc.relation.ispartofScientific Reportscs
dc.relation.urihttps://www.nature.com/articles/s41598-023-34768-7cs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/2045-2322/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjectab initioen
dc.subjectdiffusionen
dc.subjectimpurityen
dc.subjectnitridesen
dc.titleImpact of d-states on transition metal impurity diffusion in TiNen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-187161en
sync.item.dbtypeVAVen
sync.item.insts2024.02.14 11:46:11en
sync.item.modts2024.02.14 11:13:51en
thesis.grantorVysoké učení technické v Brně. Fakulta strojního inženýrství. Ústav materiálových věd a inženýrstvícs
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