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Phase relations, and mechanical and electronic properties of nickel borides, carbides, and nitrides from ab initio calculations

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dc.contributor.author Sagatov, Nursultan E.
dc.contributor.author Abuova, Aisulu U.
dc.contributor.author Sagatova, Dinara N.
dc.contributor.author Gavryushkin, Pavel N.
dc.contributor.author Abuova, Fatima U.
dc.contributor.author Litasov, Konstantin D.
dc.date.accessioned 2024-09-24T07:38:32Z
dc.date.available 2024-09-24T07:38:32Z
dc.date.issued 2021
dc.identifier.issn 20462069
dc.identifier.other DOI: 10.1039/d1ra06160g
dc.identifier.uri http://rep.enu.kz/handle/enu/16867
dc.description.abstract Based on density functional theory and the crystal structure prediction methods, USPEX and AIRSS, stable intermediate compounds in the Ni-X (X = B, C, and N) systems and their structures were determined in the pressure range of 0-400 GPa. It was found that in the Ni-B system, in addition to the known ambient-pressure phases, the new nickel boride, Ni2B3-Immm, stabilizes above 202 GPa. In the Ni-C system, Ni3C-Pnma was shown to be the only stable nickel carbide which stabilizes above 53 GPa. In the Ni-N system, four new phases, Ni6N-R3, Ni3N-Cmcm, Ni7N3-Pbca, and NiN2-Pa3, were predicted. For the new predicted phases enriched by a light-element, Ni2B3-Immm and NiN2-Pa3, mechanical and electronic properties have been studied. ru
dc.language.iso en ru
dc.publisher RSC Advances ru
dc.relation.ispartofseries Том 11, Выпуск 53, Страницы 33781 - 33787;
dc.title Phase relations, and mechanical and electronic properties of nickel borides, carbides, and nitrides from ab initio calculations ru
dc.type Article ru


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