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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 |