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Energy of hydrogen dissolution in FCC hydrides of disordered Ti–V–Cr alloys according to density functional theory data. / Bavrina, Olga; Shelyapina, Marina.

In: Physics of the Solid State, Vol. 59, No. 10, 13.02.2017, p. 1875-1878.

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

Harvard

Bavrina, O & Shelyapina, M 2017, 'Energy of hydrogen dissolution in FCC hydrides of disordered Ti–V–Cr alloys according to density functional theory data', Physics of the Solid State, vol. 59, no. 10, pp. 1875-1878.

APA

Bavrina, O., & Shelyapina, M. (2017). Energy of hydrogen dissolution in FCC hydrides of disordered Ti–V–Cr alloys according to density functional theory data. Physics of the Solid State, 59(10), 1875-1878.

Vancouver

Bavrina O, Shelyapina M. Energy of hydrogen dissolution in FCC hydrides of disordered Ti–V–Cr alloys according to density functional theory data. Physics of the Solid State. 2017 Feb 13;59(10):1875-1878.

Author

Bavrina, Olga ; Shelyapina, Marina. / Energy of hydrogen dissolution in FCC hydrides of disordered Ti–V–Cr alloys according to density functional theory data. In: Physics of the Solid State. 2017 ; Vol. 59, No. 10. pp. 1875-1878.

BibTeX

@article{d830395e60fc4ea886f9ad9607739ef2,
title = "Energy of hydrogen dissolution in FCC hydrides of disordered Ti–V–Cr alloys according to density functional theory data",
abstract = "Ti–V–Cr alloys are hydrogen storage materials, but their characteristics, which are important for practical applications, depend strongly on composition. The search for an optimal composition with given characteristics requires the support of theoretical calculations of the electronic structure of alloys and theirhydrides. In this paper, the interstitial energy and energy of hydrogen dissolution in the hydride of a ternary disordered Ti0.33V0.27Cr0.4H1.75 alloy with a face-centered cubic lattice were calculated within the framework of the density functional theory using the pseudopotential method. The deviation of the dissolution energy distribution from the Gaussian distribution is shown. Based on the data obtained for a particular hydride, the energy distributions of hydrogen dissolution in a number of hydrides of alloys (Ti0.8Cr)1 – xVx with x = 0.9, 0.8, 0.7, and 0.6 have been derived. A correlation was found between the theoretically calculated width of the energy distribution of hydrogen dissolution and the experimental slope of the pressure “plateau.”",
keywords = "Hydrides, DFT",
author = "Olga Bavrina and Marina Shelyapina",
year = "2017",
month = feb,
day = "13",
language = "English",
volume = "59",
pages = "1875--1878",
journal = "Physics of the Solid State",
issn = "1063-7834",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "10",

}

RIS

TY - JOUR

T1 - Energy of hydrogen dissolution in FCC hydrides of disordered Ti–V–Cr alloys according to density functional theory data

AU - Bavrina, Olga

AU - Shelyapina, Marina

PY - 2017/2/13

Y1 - 2017/2/13

N2 - Ti–V–Cr alloys are hydrogen storage materials, but their characteristics, which are important for practical applications, depend strongly on composition. The search for an optimal composition with given characteristics requires the support of theoretical calculations of the electronic structure of alloys and theirhydrides. In this paper, the interstitial energy and energy of hydrogen dissolution in the hydride of a ternary disordered Ti0.33V0.27Cr0.4H1.75 alloy with a face-centered cubic lattice were calculated within the framework of the density functional theory using the pseudopotential method. The deviation of the dissolution energy distribution from the Gaussian distribution is shown. Based on the data obtained for a particular hydride, the energy distributions of hydrogen dissolution in a number of hydrides of alloys (Ti0.8Cr)1 – xVx with x = 0.9, 0.8, 0.7, and 0.6 have been derived. A correlation was found between the theoretically calculated width of the energy distribution of hydrogen dissolution and the experimental slope of the pressure “plateau.”

AB - Ti–V–Cr alloys are hydrogen storage materials, but their characteristics, which are important for practical applications, depend strongly on composition. The search for an optimal composition with given characteristics requires the support of theoretical calculations of the electronic structure of alloys and theirhydrides. In this paper, the interstitial energy and energy of hydrogen dissolution in the hydride of a ternary disordered Ti0.33V0.27Cr0.4H1.75 alloy with a face-centered cubic lattice were calculated within the framework of the density functional theory using the pseudopotential method. The deviation of the dissolution energy distribution from the Gaussian distribution is shown. Based on the data obtained for a particular hydride, the energy distributions of hydrogen dissolution in a number of hydrides of alloys (Ti0.8Cr)1 – xVx with x = 0.9, 0.8, 0.7, and 0.6 have been derived. A correlation was found between the theoretically calculated width of the energy distribution of hydrogen dissolution and the experimental slope of the pressure “plateau.”

KW - Hydrides, DFT

M3 - Article

VL - 59

SP - 1875

EP - 1878

JO - Physics of the Solid State

JF - Physics of the Solid State

SN - 1063-7834

IS - 10

ER -

ID: 9220140