Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Energy of hydrogen dissolution in FCC hydrides of disordered Ti–V–Cr alloys according to density functional theory data. / Bavrina, Olga; Shelyapina, Marina.
в: Physics of the Solid State, Том 59, № 10, 13.02.2017, стр. 1875-1878.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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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