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

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Phase relations, and mechanical and electronic properties of nickel borides, carbides, and nitrides from ab initio calculations. / Sagatov, Nursultan E.; Abuova, Aisulu U.; Sagatova, Dinara N. и др.

в: RSC Advances, Том 11, № 53, 06.10.2021, стр. 33781-33787.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{dd784a0ab595489fad32be0f60af2d12,

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

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.",

keywords = "CRYSTAL-STRUCTURE, PRESSURES, PREDICTION, STABILITY, HARDNESS, FE7C3, BORON",

author = "Sagatov, {Nursultan E.} and Abuova, {Aisulu U.} and Sagatova, {Dinara N.} and Gavryushkin, {Pavel N.} and Abuova, {Fatima U.} and Litasov, {Konstantin D.}",

note = "Funding Information: This study was funded by the Ministry of Education and Science of the Republic of Kazakhstan under research project AP09562464 “Search for functional (superhard) materials in Ni– B, Ni–C, and Ni–N systems” and the state-assigned project of the IGM SB RAS. The computations were performed using resources provided by the Novosibirsk State University Supercomputer Center. Publisher Copyright: {\textcopyright} 2021 The Royal Society of Chemistry.",

year = "2021",

month = oct,

day = "6",

doi = "10.1039/d1ra06160g",

language = "English",

volume = "11",

pages = "33781--33787",

journal = "RSC Advances",

issn = "2046-2069",

publisher = "ROYAL SOC CHEMISTRY",

number = "53",

}

RIS

TY - JOUR

T1 - Phase relations, and mechanical and electronic properties of nickel borides, carbides, and nitrides from ab initio calculations

AU - Sagatov, Nursultan E.

AU - Abuova, Aisulu U.

AU - Sagatova, Dinara N.

AU - Gavryushkin, Pavel N.

AU - Abuova, Fatima U.

AU - Litasov, Konstantin D.

N1 - Funding Information: This study was funded by the Ministry of Education and Science of the Republic of Kazakhstan under research project AP09562464 “Search for functional (superhard) materials in Ni– B, Ni–C, and Ni–N systems” and the state-assigned project of the IGM SB RAS. The computations were performed using resources provided by the Novosibirsk State University Supercomputer Center. Publisher Copyright: © 2021 The Royal Society of Chemistry.

PY - 2021/10/6

Y1 - 2021/10/6

N2 - 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.

AB - 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.

KW - CRYSTAL-STRUCTURE

KW - PRESSURES

KW - PREDICTION

KW - STABILITY

KW - HARDNESS

KW - FE7C3

KW - BORON

UR - http://www.scopus.com/inward/record.url?scp=85120423499&partnerID=8YFLogxK

U2 - 10.1039/d1ra06160g

DO - 10.1039/d1ra06160g

M3 - Article

C2 - 35497551

VL - 11

SP - 33781

EP - 33787

JO - RSC Advances

JF - RSC Advances

SN - 2046-2069

IS - 53

ER -

ID: 34689679