Session S15 - Materials Theory and Simulation V.
FOCUS session, Wednesday afternoon, March 14
Room 211, Washington State Convention Center
We present large-scale first-principles molecular dynamics simulations of the formation and propagation of a shock front in liquid deuterium. Molecular deuterium was subjected to supersonic impacts at velocities ranging from 10 to 30 km/s. We used Density Functional Theory in the local density approximation, and simulation cells containing 1320 deuterium atoms. The formation of a shock front was observed and its velocity was measured and compared with the results of laser-driven shock experiments [1]. The pressure and density in the compressed fluid were also computed directly from statistical averages in appropriate regions of the simulation cell, and compared with previous first-principles calculations performed at equilibrium [2]. Details of the electronic structure at the shock front, and their influence on the properties of the compressed fluid will be discussed.
[1] J.W.Collins et al. Science 281, 1178 (1998).
[2] G.Galli, R.Q.Hood, A.U.Hazi and F.Gygi, Phys.Rev. B61, 909 (2000).