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Structural vacancies in (Ti,Al)N: An ab initio study
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Structures.ORCID iD: 0000-0002-0419-3546
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Structures. Mat Ctr Leoben Forsch GmbH, A-8700 Leoben, Austria..ORCID iD: 0000-0002-3880-0965
2022 (English)In: Physical Review Materials, E-ISSN 2475-9953, Vol. 6, no 1, article id 013803Article in journal (Refereed) Published
Abstract [en]

The zero K formation energies of metal and nitrogen vacancies in several (Ti,Al)N alloys and at the (001) (Ti,Al)N/AlN interface are obtained in ab initio supercell calculations. The dependence of the formation energies of metal vacancies on their local environment and type are analyzed and explained in terms of effective cluster interactions for unrelaxed calculations. The common trend for all investigated types of vacancies is that their formation energy increases with the number of Al nearest neighbors if local lattice relaxations are not allowed. However, local lattice relaxations produce a dramatic effect especially in the case of metal vacancies leading to a complicated nonlinear dependence on the local environment indicating the existence of strong multisite strain-induced interactions.

Place, publisher, year, edition, pages
American Physical Society (APS) , 2022. Vol. 6, no 1, article id 013803
National Category
Condensed Matter Physics Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-308809DOI: 10.1103/PhysRevMaterials.6.013803ISI: 000747761400003Scopus ID: 2-s2.0-85123542651OAI: oai:DiVA.org:kth-308809DiVA, id: diva2:1637479
Note

QC 20220214

Available from: 2022-02-14 Created: 2022-02-14 Last updated: 2022-06-25Bibliographically approved

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Forslund, AxelRuban, Andrei V.

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