JETP Letters

, volume 111 , issue 6 , pages 343-349

Phase Transitions in Tungsten Monoborides

A G Kvashnin ^{1, 2}

A. I. Samtsevich ¹

Hide authors affiliations Show authors affiliations: 2 affiliations

Skolkovo Institute of Science and technology, Moscow, Russia |

Technological Institute for Superhard and Novel Carbon Materials, Troitsk, Moscow, Russia |

Publication type: Journal Article

Publication date: 2020-03-01

Pleiades Publishing

JETP Letters

scimago Q3

wos Q3

SJR: 0.312

CiteScore: 2.3

Impact factor: 1.3

ISSN: 00213640, 10906487

DOI: 10.1134/S0021364020060041

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Physics and Astronomy (miscellaneous)

Abstract

Three tungsten monoboride phases, including the I 4 1 / amd -WB and Cmcm -WB phases and the recently predicted stable low-temperature $$P\overline 4 {2_1}m$$ P 4 ¯ 2 1 m -WB phase, have been studied in detail. The crystal structure of stable and metastable tungsten monoborides has been revealed using the USPEX evolutionary algorithm to predict crystal structures with up to 36 atoms in the considered unit cell. Possible phase transitions between predicted WB phases have been thoroughly studied by calculating the pressure—temperature phase diagram indicating the thermodynamic stability ranges. Paths for structural phase transitions have been analyzed using the variable-cell nudged-elastic-band (VCNEB) method. This method allows studying structural changes during phase transitions between monoborides.

Found

2 citations

Oganov Artem

🥼 🤝

DSc in Physics and Mathematics, professor, fellow of the Academia Europaea

408 publications, 32 233 citations, 96 reviews

h-index: 86

Skolkovo Institute of Science and Technology

1 citation

Kvashnin Alexander

🥼 🤝

DSc in Physics and Mathematics

108 publications, 6 328 citations, 35 reviews

h-index: 32

Skolkovo Institute of Science and Technology

Functional composite materials

1 citation

Kruglov Ivan

PhD in Physics and Mathematics

57 publications, 2 461 citations, 9 reviews

h-index: 26

Dukhov Research Institute of Automatics

Moscow Institute of Physics and Technology

Research interests

Computer simulation

Condensed matter physics

Density functional theory (DFT)

Machine learning

1 citation

Propad Yana

🥼

5 publications, 39 citations

h-index: 3

Moscow Institute of Physics and Technology

Research interests

Crystallography

Density functional theory (DFT)

Machine learning

Materials Science

Superconductivity

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Kvashnin A. G., Samtsevich A. I. Phase Transitions in Tungsten Monoborides // JETP Letters. 2020. Vol. 111. No. 6. pp. 343-349.

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Kvashnin A. G., Samtsevich A. I. Phase Transitions in Tungsten Monoborides // JETP Letters. 2020. Vol. 111. No. 6. pp. 343-349.

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RIS Copy

TY - JOUR

DO - 10.1134/S0021364020060041

UR - https://doi.org/10.1134/S0021364020060041

TI - Phase Transitions in Tungsten Monoborides

T2 - JETP Letters

AU - Kvashnin, A G

AU - Samtsevich, A. I.

PY - 2020

DA - 2020/03/01

PB - Pleiades Publishing

SP - 343-349

IS - 6

VL - 111

SN - 0021-3640

SN - 1090-6487

ER -

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@article{2020_Kvashnin,

author = {A G Kvashnin and A. I. Samtsevich},

title = {Phase Transitions in Tungsten Monoborides},

journal = {JETP Letters},

year = {2020},

volume = {111},

publisher = {Pleiades Publishing},

month = {mar},

url = {https://doi.org/10.1134/S0021364020060041},

number = {6},

pages = {343--349},

doi = {10.1134/S0021364020060041}

}

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Kvashnin, A. G., et al. “Phase Transitions in Tungsten Monoborides.” JETP Letters, vol. 111, no. 6, Mar. 2020, pp. 343-349. https://doi.org/10.1134/S0021364020060041.