Phase relations,and mechanical and electronic properties of nickel borides,carbides, and nitrides from ab initio calculations |
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Authors: | Nursultan E. Sagatov Aisulu U. Abuova Dinara N. Sagatova Pavel N. Gavryushkin Fatima U. Abuova Konstantin D. Litasov |
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Affiliation: | Sobolev Institute of Geology and Mineralogy, Siberian Branch of the Russian Academy of Sciences, Novosibirsk 630090 Russian Federation.; L. N. Gumilyov Eurasian National University, Nur-Sultan 010008 Republic of Kazakhstan.; Novosibirsk State University, Novosibirsk 630090 Russian Federation ; Vereshchagin Institute for High Pressure Physics, Russian Academy of Sciences, Troitsk, Moscow 108840 Russian Federation |
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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-R, Ni3N-Cmcm, Ni7N3-Pbca, and NiN2-Pa, were predicted. For the new predicted phases enriched by a light-element, Ni2B3-Immm and NiN2-Pa, mechanical and electronic properties have been studied.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. |
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