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Molecular Dynamics Simulations of Warm Dense Carbon

Abstract:

We present classical and DFT-based molecular dynamics (MD) simulations of carbon in the warm dense matter regime (ρ{variant} = 3.7 g/cc, 0.86 eV < T < 8.62 eV [T < 100 eV for classical MD]). Two different classical interatomic potentials are used: 1. LCBOP, designed to simulate condensed (e.g. solid) phases of C, and 2. linearly screened Coulomb (Yukawa) potentials. It is shown that LCBOP over-pbkp_redicts minima and maxima in the pair correlation functions of liquid-C in this regime when compared to the DFT-MD results. The screened Coulomb model, while under-correlating at low-T, seems to produce the correct qualitative features in the static ionic pair distributions at the highest-T. However, both approaches pbkp_redict the decay in the ionic contribution of the specific heat as T → ∞ to be much slower than that pbkp_redicted by a model based on DFT-MD. These differences in the MD-derived equations of state in warm dense regimes could have important consequences when using classical inter-ionic forces such as these in large-scale MD simulations aimed at studying, for instance, processes of relevance to inertial confinement fusion when C is used as an ablator material.