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Phase relations in the Fe-P system at high pressures and temperatures from ab initio computations. / Sagatov, Nursultan E.; Gavryushkin, Pavel N.; Banayev, Maksim V. et al.

In: High Pressure Research, Vol. 40, No. 2, 02.04.2020, p. 235-244.

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

Harvard

Sagatov, NE, Gavryushkin, PN, Banayev, MV, Inerbaev, TM & Litasov, KD 2020, 'Phase relations in the Fe-P system at high pressures and temperatures from ab initio computations', High Pressure Research, vol. 40, no. 2, pp. 235-244. https://doi.org/10.1080/08957959.2020.1740699

APA

Sagatov, N. E., Gavryushkin, P. N., Banayev, M. V., Inerbaev, T. M., & Litasov, K. D. (2020). Phase relations in the Fe-P system at high pressures and temperatures from ab initio computations. High Pressure Research, 40(2), 235-244. https://doi.org/10.1080/08957959.2020.1740699

Vancouver

Sagatov NE, Gavryushkin PN, Banayev MV, Inerbaev TM, Litasov KD. Phase relations in the Fe-P system at high pressures and temperatures from ab initio computations. High Pressure Research. 2020 Apr 2;40(2):235-244. doi: 10.1080/08957959.2020.1740699

Author

Sagatov, Nursultan E. ; Gavryushkin, Pavel N. ; Banayev, Maksim V. et al. / Phase relations in the Fe-P system at high pressures and temperatures from ab initio computations. In: High Pressure Research. 2020 ; Vol. 40, No. 2. pp. 235-244.

BibTeX

@article{045212dc5db34735a3b478c42ba461cb,
title = "Phase relations in the Fe-P system at high pressures and temperatures from ab initio computations",
abstract = "Based on the first-principles calculations within the density functional theory and crystal structure prediction algorithms iron phosphide phases stable under pressure of the Earth{\textquoteright}s core and temperatures up to 4000 K were determined. A new low-temperature modification FeP-P21/c stable above ∼75 GPa was predicted. Fe2P with the allabogdanite structure has been established to be stable in the low-temperature region at ambient conditions. At 750 K it transforms into the barringerite structure. The transition from Fe3P with schreibersite structure to Fe3P-Cmcm was observed at 27 GPa, and the phase transition boundary is nearly isobaric. Fe2P and FeP are thermodynamically stable at the Earth{\textquoteright}s inner core pressures and 0 K according to the obtained results, whereas Fe3P stabilizes with respect to decomposition to Fe + Fe2P at high temperatures above ∼3200 K.",
keywords = "allabogdanite, barringerite, crystal structure prediction, density functional theory, Phosphides, TRANSITION, CRYSTAL-STRUCTURE PREDICTION, EARTHS CORE, DIAGRAM",
author = "Sagatov, {Nursultan E.} and Gavryushkin, {Pavel N.} and Banayev, {Maksim V.} and Inerbaev, {Talgat M.} and Litasov, {Konstantin D.}",
note = "The work was supported by Russian Science Foundation [grant number 17-17-01177].",
year = "2020",
month = apr,
day = "2",
doi = "10.1080/08957959.2020.1740699",
language = "English",
volume = "40",
pages = "235--244",
journal = "High Pressure Research",
issn = "0895-7959",
publisher = "Taylor and Francis Ltd.",
number = "2",

}

RIS

TY - JOUR

T1 - Phase relations in the Fe-P system at high pressures and temperatures from ab initio computations

AU - Sagatov, Nursultan E.

AU - Gavryushkin, Pavel N.

AU - Banayev, Maksim V.

AU - Inerbaev, Talgat M.

AU - Litasov, Konstantin D.

N1 - The work was supported by Russian Science Foundation [grant number 17-17-01177].

PY - 2020/4/2

Y1 - 2020/4/2

N2 - Based on the first-principles calculations within the density functional theory and crystal structure prediction algorithms iron phosphide phases stable under pressure of the Earth’s core and temperatures up to 4000 K were determined. A new low-temperature modification FeP-P21/c stable above ∼75 GPa was predicted. Fe2P with the allabogdanite structure has been established to be stable in the low-temperature region at ambient conditions. At 750 K it transforms into the barringerite structure. The transition from Fe3P with schreibersite structure to Fe3P-Cmcm was observed at 27 GPa, and the phase transition boundary is nearly isobaric. Fe2P and FeP are thermodynamically stable at the Earth’s inner core pressures and 0 K according to the obtained results, whereas Fe3P stabilizes with respect to decomposition to Fe + Fe2P at high temperatures above ∼3200 K.

AB - Based on the first-principles calculations within the density functional theory and crystal structure prediction algorithms iron phosphide phases stable under pressure of the Earth’s core and temperatures up to 4000 K were determined. A new low-temperature modification FeP-P21/c stable above ∼75 GPa was predicted. Fe2P with the allabogdanite structure has been established to be stable in the low-temperature region at ambient conditions. At 750 K it transforms into the barringerite structure. The transition from Fe3P with schreibersite structure to Fe3P-Cmcm was observed at 27 GPa, and the phase transition boundary is nearly isobaric. Fe2P and FeP are thermodynamically stable at the Earth’s inner core pressures and 0 K according to the obtained results, whereas Fe3P stabilizes with respect to decomposition to Fe + Fe2P at high temperatures above ∼3200 K.

KW - allabogdanite

KW - barringerite

KW - crystal structure prediction

KW - density functional theory

KW - Phosphides

KW - TRANSITION

KW - CRYSTAL-STRUCTURE PREDICTION

KW - EARTHS CORE

KW - DIAGRAM

UR - http://www.scopus.com/inward/record.url?scp=85081724306&partnerID=8YFLogxK

U2 - 10.1080/08957959.2020.1740699

DO - 10.1080/08957959.2020.1740699

M3 - Article

AN - SCOPUS:85081724306

VL - 40

SP - 235

EP - 244

JO - High Pressure Research

JF - High Pressure Research

SN - 0895-7959

IS - 2

ER -

ID: 23825941