Phase relations, and mechanical and electronic properties of nickel borides, carbides, and nitrides from: Ab initio calculations
Sagatov N.E. Abuova A.U. Sagatova D.N. Gavryushkin P.N. Abuova F.U. Litasov K.D.
6 October 2021Royal Society of Chemistry
RSC Advances
2021#11Issue 5333781 - 33787 pp.
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.
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Sobolev Institute of Geology and Mineralogy, Siberian Branch, Russian Academy of Sciences, Novosibirsk, 630090, Russian Federation
L. N. Gumilyov Eurasian National University, Nur-Sultan, 010008, Kazakhstan
Novosibirsk State University, Novosibirsk, 630090, Russian Federation
Vereshchagin Institute for High Pressure Physics, Russian Academy of Sciences Troitsk, Moscow, 108840, Russian Federation
Sobolev Institute of Geology and Mineralogy
L. N. Gumilyov Eurasian National University
Novosibirsk State University
Vereshchagin Institute for High Pressure Physics
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