E3S Web Conf.
Volume 252, 20212021 International Conference on Power Grid System and Green Energy (PGSGE 2021)
|Number of page(s)||5|
|Section||Energy Technology Research and Development and Green Energy-Saving Applications|
|Published online||23 April 2021|
Theoretical calculation for the phonon spectrum and thermodynamic functions of vanadium and its hydride
1 Training and Information Center, Southwest Jiaotong University Hope College, Chengdu, China
2 Department of Construction Engineering Management, Southwest Jiaotong University Hope College, Chengdu, China
3 Foundation Department, Southwest Jiaotong University Hope College, Chengdu, China
Based on density functional theory(DFT), using virtual crystal approximation and generalized gradient approximation(GGA)with pseudopotential method, the lattices and energies for five crystallines of vanadium hydrides are optimized and calculated. The phonon densities of states are calculated based on density functional perturbation theory(DFPT). The standard Heat capacities, Entropies, Helmholtz free energies and Gibbs functions of vanadium and its hydride are deduced at 298.15K. The calculated results are discussed and compared with experimental data.
© The Authors, published by EDP Sciences, 2021
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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