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Structure and Properties of New High-Pressure Phases of Fe7N3. / Gavryushkin, P. N.; Sagatov, N.; Popov, Z. I. et al.

In: JETP Letters, Vol. 107, No. 6, 01.03.2018, p. 379-383.

Research output: Contribution to journal › Article › peer-review

Harvard

Gavryushkin, PN, Sagatov, N, Popov, ZI, Bekhtenova, A, Inerbaev, TM & Litasov, KD 2018, 'Structure and Properties of New High-Pressure Phases of Fe7N3', JETP Letters, vol. 107, no. 6, pp. 379-383. https://doi.org/10.1134/S0021364018060061

APA

Gavryushkin, P. N., Sagatov, N., Popov, Z. I., Bekhtenova, A., Inerbaev, T. M., & Litasov, K. D. (2018). Structure and Properties of New High-Pressure Phases of Fe7N3. JETP Letters, 107(6), 379-383. https://doi.org/10.1134/S0021364018060061

Vancouver

Gavryushkin PN, Sagatov N, Popov ZI, Bekhtenova A, Inerbaev TM, Litasov KD. Structure and Properties of New High-Pressure Phases of Fe7N3. JETP Letters. 2018 Mar 1;107(6):379-383. doi: 10.1134/S0021364018060061

Author

Gavryushkin, P. N. ; Sagatov, N. ; Popov, Z. I. et al. / Structure and Properties of New High-Pressure Phases of Fe7N3. In: JETP Letters. 2018 ; Vol. 107, No. 6. pp. 379-383.

BibTeX

@article{13c1077737cb4297a023563fc5b6dfa0,
title = "Structure and Properties of New High-Pressure Phases of Fe7N3",
abstract = "The structure and properties of high-pressure phases of iron nitrides Fe7N3 in the pressure range of 50–150 GPa have been studied with ab initio calculations within the electron density functional theory. A new phase Amm2-Fe7N3, which is the most energetically favorable in the pressure range of 43–128 GPa, has been found using the USPEX (Universal Structure Predictor: Evolutionary Xtallography) algorithms. It has been thermodynamically shown that another high-pressure phase β-Fe7N3 is isostructural to a similar phase of iron carbide. The elastic properties have been calculated for all modifications ε-, β-, and Amm2-Fe7N3 stable at high pressures.",
keywords = "CRYSTAL-STRUCTURE PREDICTION, TOTAL-ENERGY CALCULATIONS, IRON NITRIDES, EARTHS CORE, NITROGEN",
author = "Gavryushkin, {P. N.} and N. Sagatov and Popov, {Z. I.} and A. Bekhtenova and Inerbaev, {T. M.} and Litasov, {K. D.}",
year = "2018",
month = mar,
day = "1",
doi = "10.1134/S0021364018060061",
language = "English",
volume = "107",
pages = "379--383",
journal = "JETP Letters",
issn = "0021-3640",
publisher = "MAIK NAUKA/INTERPERIODICA/SPRINGER",
number = "6",

}

RIS

TY - JOUR

T1 - Structure and Properties of New High-Pressure Phases of Fe7N3

AU - Gavryushkin, P. N.

AU - Sagatov, N.

AU - Popov, Z. I.

AU - Bekhtenova, A.

AU - Inerbaev, T. M.

AU - Litasov, K. D.

PY - 2018/3/1

Y1 - 2018/3/1

N2 - The structure and properties of high-pressure phases of iron nitrides Fe7N3 in the pressure range of 50–150 GPa have been studied with ab initio calculations within the electron density functional theory. A new phase Amm2-Fe7N3, which is the most energetically favorable in the pressure range of 43–128 GPa, has been found using the USPEX (Universal Structure Predictor: Evolutionary Xtallography) algorithms. It has been thermodynamically shown that another high-pressure phase β-Fe7N3 is isostructural to a similar phase of iron carbide. The elastic properties have been calculated for all modifications ε-, β-, and Amm2-Fe7N3 stable at high pressures.

AB - The structure and properties of high-pressure phases of iron nitrides Fe7N3 in the pressure range of 50–150 GPa have been studied with ab initio calculations within the electron density functional theory. A new phase Amm2-Fe7N3, which is the most energetically favorable in the pressure range of 43–128 GPa, has been found using the USPEX (Universal Structure Predictor: Evolutionary Xtallography) algorithms. It has been thermodynamically shown that another high-pressure phase β-Fe7N3 is isostructural to a similar phase of iron carbide. The elastic properties have been calculated for all modifications ε-, β-, and Amm2-Fe7N3 stable at high pressures.

KW - CRYSTAL-STRUCTURE PREDICTION

KW - TOTAL-ENERGY CALCULATIONS

KW - IRON NITRIDES

KW - EARTHS CORE

KW - NITROGEN

UR - http://www.scopus.com/inward/record.url?scp=85048183094&partnerID=8YFLogxK

U2 - 10.1134/S0021364018060061

DO - 10.1134/S0021364018060061

M3 - Article

AN - SCOPUS:85048183094

VL - 107

SP - 379

EP - 383

JO - JETP Letters

JF - JETP Letters

SN - 0021-3640

IS - 6

ER -

ID: 13792700