Theoretical calculation for the phonon spectrum and thermodynamic functions of vanadium and its hydride

Theoretical calculation for the phonon spectrum and thermodynamic functions of vanadium and its hydride

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...

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Main Authors: Wei-rong Qiang, Xiao-mei Wang, Wei-qi Liu
Format: Article
Language:English
Published: EDP Sciences 2021-01-01
Series:E3S Web of Conferences
Online Access:https://www.e3s-conferences.org/articles/e3sconf/pdf/2021/28/e3sconf_pgsge2021_03039.pdf
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spelling doaj-fa8d8343e26c4eb6b3795ac23106faa52021-05-04T12:18:57ZengEDP SciencesE3S Web of Conferences2267-12422021-01-012520303910.1051/e3sconf/202125203039e3sconf_pgsge2021_03039Theoretical calculation for the phonon spectrum and thermodynamic functions of vanadium and its hydrideWei-rong Qiang0Xiao-mei Wang1Wei-qi Liu2Training and Information Center, Southwest Jiaotong University Hope CollegeDepartment of Construction Engineering Management, Southwest Jiaotong University Hope CollegeFoundation Department, Southwest Jiaotong University Hope CollegeBased 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.https://www.e3s-conferences.org/articles/e3sconf/pdf/2021/28/e3sconf_pgsge2021_03039.pdf
collection DOAJ
language English
format Article
sources DOAJ
author Wei-rong Qiang
Xiao-mei Wang
Wei-qi Liu
spellingShingle Wei-rong Qiang
Xiao-mei Wang
Wei-qi Liu
Theoretical calculation for the phonon spectrum and thermodynamic functions of vanadium and its hydride
E3S Web of Conferences
author_facet Wei-rong Qiang
Xiao-mei Wang
Wei-qi Liu
author_sort Wei-rong Qiang
title Theoretical calculation for the phonon spectrum and thermodynamic functions of vanadium and its hydride
title_short Theoretical calculation for the phonon spectrum and thermodynamic functions of vanadium and its hydride
title_full Theoretical calculation for the phonon spectrum and thermodynamic functions of vanadium and its hydride
title_fullStr Theoretical calculation for the phonon spectrum and thermodynamic functions of vanadium and its hydride
title_full_unstemmed Theoretical calculation for the phonon spectrum and thermodynamic functions of vanadium and its hydride
title_sort theoretical calculation for the phonon spectrum and thermodynamic functions of vanadium and its hydride
publisher EDP Sciences
series E3S Web of Conferences
issn 2267-1242
publishDate 2021-01-01
description 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.
url https://www.e3s-conferences.org/articles/e3sconf/pdf/2021/28/e3sconf_pgsge2021_03039.pdf
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AT xiaomeiwang theoreticalcalculationforthephononspectrumandthermodynamicfunctionsofvanadiumanditshydride
AT weiqiliu theoreticalcalculationforthephononspectrumandthermodynamicfunctionsofvanadiumanditshydride
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