Temperature and density dependent pair potential for deuterium under shock
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. Here, 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.
- Research Organization:
- University of Rochester, NY (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- NA0003856
- OSTI ID:
- 2497790
- Journal Information:
- AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Vol. 3066; ISSN 0094-243X
- Publisher:
- American Institute of Physics (AIP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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