Issue |
EPL
Volume 139, Number 1, July 2022
|
|
---|---|---|
Article Number | 16001 | |
Number of page(s) | 7 | |
Section | Condensed matter and materials physics | |
DOI | https://doi.org/10.1209/0295-5075/ac781e | |
Published online | 07 July 2022 |
Density functional study of thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe2VAl in the high-temperature region
1 School of Basic Sciences, Indian Institute of Technology Mandi - Kamand, 175075, India
2 School of Engineering, Indian Institute of Technology Mandi - Kamand, 175075, India
(a) shamimsk20@gmail.com (corresponding author)
(b) sudhir@iitmandi.ac.in
Received: 24 April 2022
Accepted: 13 June 2022
Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe2VAl in the temperature range of and compare them with existing experiment. Phonon dispersion is computed using the finite displacement method and supercell approach. The positive frequencies of all the phonon modes indicate the mechanical stability of the compound. The specific heat at constant volume and Helmholtz free energy are calculated under harmonic approximation, while calculation of thermal expansion is done under quasi-harmonic approximation. Lattice thermal conductivity
is calculated using first-principle anharmonic lattice dynamics calculations. The zero-point energy and Debye temperature are computed as
and 638 K, respectively. The calculated thermal expansions are found to be
and
at 300 and 800 K, respectively. A significant deviation between calculated (
) and experimental (
) values of
are observed at 300 K. But, as the temperature increases, the calculated and experimental
come closer with the corresponding values of
and
at 800 K. The possible reasons for the deviation of
are addressed. The temperature dependence of phonon lifetime is computed in order to understand the feature of
. The present study suggests that DFT-based phononic calculations provide reasonably good explanations of available experimental phonon-related properties of Fe2VAl in the high-temperature range of
.
© 2022 EPLA
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