Инд. авторы:	Sagatov N.E., Abuova A.U., Sagatova D.N, Gavryushkin P.N., Abuova F.U., Litasov K.D.
Заглавие:	Phase relations, and mechanical and electronic properties of nickel borides, carbides, and nitrides from ab initio calculations
Библ. ссылка:	Sagatov N.E., Abuova A.U., Sagatova D.N, Gavryushkin P.N., Abuova F.U., Litasov K.D. Phase relations, and mechanical and electronic properties of nickel borides, carbides, and nitrides from ab initio calculations // RSC Advances. - 2021. - Vol.11. - Iss. 53. - P.33781-33787. - ISSN 2046-2069.
Внешние системы:	DOI: 10.1039/d1ra06160g; WoS: 000707404600001;
Реферат:	eng: 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.
Ключевые слова:	HARDNESS; STABILITY; BORON; PRESSURES; CRYSTAL-STRUCTURE; PREDICTION; FE7C3;
Издано:	2021
Физ. характеристика:	с.33781-33787