Temperature and density dependent pair potential for deuterium under shock
Name
510002_1_12.0028588.pdf
Description
Published version
Size
1.53 MB
Format
Adobe PDF
Checksum (MD5)
41488814d99ab43d4c2e01c11c5a6476
Author(s)
D’Souza, Justin X
Chowdhry, Simran
Hu, SX
Goncharov, Valeri
Kagan, Grigory
Zhang, Shuai
Date Issued
December 9, 2024
Journal
AIP Conference Proceedings
Publisher
AIP Publishing
Citation
Justin X. D’Souza, Simran Chowdhry, S. X. Hu, Valeri Goncharov, Grigory Kagan, Shuai Zhang; Temperature and density dependent pair potential for deuterium under shock. AIP Conf. Proc. 9 December 2024; 3066 (1): 510002.
Version
Final published version
Abstract
Large-scale classical molecular dynamics (CMD) simulations naturally include the microscopic physics necessary for atomistic modeling of shock release at the ablator-fuel interface in an inertial confinement fusion (ICF) capsule. The multi-megabar shocks utilized in ICF experiments can drive the deuterium fuel from ambient to electron volt temperatures (T) and multi-fold compression. Modeling interatomic interactions over such an extreme range of conditions is challenging for empirical bond order potentials. We generate a pair potential for deuterium with explicit temperature and mass density dependence from ab initio density functional theory molecular dynamics using the iterative Boltzmann inversion method. This potential accurately reproduces the radial distribution functions and pressures from DFT in CMD equilibrium simulations across a wide range of thermodynamic conditions, yet fails to return the expected Hugoniot relations when used in direct CMD shock simulations.
Description
23rd Biennial Conference of the APS Topical Group on Shock Compression of Condensed Matter
MIT Department
Massachusetts Institute of Technology. Plasma Science and Fusion Center
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1063/12.0028588
