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Title: First-principles study on equation of states and electronic structures of shock compressed Ar up to warm dense regime

Abstract

The equation of states (EOS) and electronic structures of argon with temperatures from 0.02 eV to 3 eV and densities from 0.5 g/cm{sup 3} to 5.5 g/cm{sup 3} are calculated using the pair potential and many-body potential molecular dynamics and the density functional theory (DFT) molecular dynamics with van der Waals (vdW) corrections. First-principles molecular dynamics is implemented above 2.0 g/cm{sup 3}. For the cases of low densities below 3 g/cm{sup 3}, we performed pair potential molecular dynamics in order to obtain the ionic configurations, which are used in density functional theory to calculate the EOS and electronic structures. We checked the validity of different methods at different densities and temperatures, showing their behaviors by comparing EOS. DFT without vdW correction works well above 1 eV and 3.5 g/cm{sup 3}. Below 1 eV and 2.0 g/cm{sup 3}, it overestimates the pressure apparently and results in incorrect behaviors of the internal energy. With vdW corrections, the semi-empirical force-field correction (DFT-D2) method gives consistent results in the whole density and temperature region, and the vdW density functional (vdW-DF2) method gives good results below 2.5 g/cm{sup 3}, but it overestimates the pressure at higher densities. The interactions among the atoms are overestimated bymore » the pair potential above 1 eV, and a temperature dependent scaled pair potential can be used to correct the ionic configurations of the pair potential up to 3 eV. The comparisons between our calculations and the experimental multi-shock compression results show that the Hugoniot line of DFT-D2 and DFT tends to give larger pressure than the results of the self-consistent fluid variational theory, and the difference increases with the density. The electronic energy gap exists for all our cases up to 5.5 g/cm{sup 3} and 1 eV. The effect of vdW interactions on the electronic structures are also discussed.« less

Authors:
; ; ;  [1];  [2];  [1]
  1. Department of Physics, College of Science, National University of Defense Technology, Changsha, Hunan 410073 (China)
  2. Academy of Ocean Science and Engineering, National University of Defense Technology, Changsha, Hunan 410073 (China)
Publication Date:
OSTI Identifier:
22657864
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 12; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPRESSION; CORRECTIONS; DENSITY FUNCTIONAL METHOD; ELECTRIC POTENTIAL; ELECTRONIC STRUCTURE; EQUATIONS OF STATE; EXPERIMENTAL DATA; MOLECULAR DYNAMICS METHOD; TEMPERATURE DEPENDENCE; VAN DER WAALS FORCES

Citation Formats

Sun, Huayang, Kang, Dongdong, Dai, Jiayu, Ma, Wen, Zhou, Liangyuan, Zeng, Jiaolong, and IFSA Collaborative Innovation Center, Shanghai Jiao Tong University, Shanghai 200240. First-principles study on equation of states and electronic structures of shock compressed Ar up to warm dense regime. United States: N. p., 2016. Web. doi:10.1063/1.4943767.
Sun, Huayang, Kang, Dongdong, Dai, Jiayu, Ma, Wen, Zhou, Liangyuan, Zeng, Jiaolong, & IFSA Collaborative Innovation Center, Shanghai Jiao Tong University, Shanghai 200240. First-principles study on equation of states and electronic structures of shock compressed Ar up to warm dense regime. United States. doi:10.1063/1.4943767.
Sun, Huayang, Kang, Dongdong, Dai, Jiayu, Ma, Wen, Zhou, Liangyuan, Zeng, Jiaolong, and IFSA Collaborative Innovation Center, Shanghai Jiao Tong University, Shanghai 200240. Mon . "First-principles study on equation of states and electronic structures of shock compressed Ar up to warm dense regime". United States. doi:10.1063/1.4943767.
@article{osti_22657864,
title = {First-principles study on equation of states and electronic structures of shock compressed Ar up to warm dense regime},
author = {Sun, Huayang and Kang, Dongdong and Dai, Jiayu and Ma, Wen and Zhou, Liangyuan and Zeng, Jiaolong and IFSA Collaborative Innovation Center, Shanghai Jiao Tong University, Shanghai 200240},
abstractNote = {The equation of states (EOS) and electronic structures of argon with temperatures from 0.02 eV to 3 eV and densities from 0.5 g/cm{sup 3} to 5.5 g/cm{sup 3} are calculated using the pair potential and many-body potential molecular dynamics and the density functional theory (DFT) molecular dynamics with van der Waals (vdW) corrections. First-principles molecular dynamics is implemented above 2.0 g/cm{sup 3}. For the cases of low densities below 3 g/cm{sup 3}, we performed pair potential molecular dynamics in order to obtain the ionic configurations, which are used in density functional theory to calculate the EOS and electronic structures. We checked the validity of different methods at different densities and temperatures, showing their behaviors by comparing EOS. DFT without vdW correction works well above 1 eV and 3.5 g/cm{sup 3}. Below 1 eV and 2.0 g/cm{sup 3}, it overestimates the pressure apparently and results in incorrect behaviors of the internal energy. With vdW corrections, the semi-empirical force-field correction (DFT-D2) method gives consistent results in the whole density and temperature region, and the vdW density functional (vdW-DF2) method gives good results below 2.5 g/cm{sup 3}, but it overestimates the pressure at higher densities. The interactions among the atoms are overestimated by the pair potential above 1 eV, and a temperature dependent scaled pair potential can be used to correct the ionic configurations of the pair potential up to 3 eV. The comparisons between our calculations and the experimental multi-shock compression results show that the Hugoniot line of DFT-D2 and DFT tends to give larger pressure than the results of the self-consistent fluid variational theory, and the difference increases with the density. The electronic energy gap exists for all our cases up to 5.5 g/cm{sup 3} and 1 eV. The effect of vdW interactions on the electronic structures are also discussed.},
doi = {10.1063/1.4943767},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 12,
volume = 144,
place = {United States},
year = {2016},
month = {3}
}