Molecular dynamics simulations of micro-spallation of single crystal lead

We present a molecular dynamics (MD) study of the micro-spallation of lead (Pb), which corresponds to damage and liquid fragment ejection following the reflection of a strong shock wave on the free surface of the target. First, the Hugoniot and melting curves of Pb are derived by equilibrium MD simulations, and the potential function is validated by comparing these curves with experimental results. Then nonequilibrium MD simulations are conducted to study the dynamical processes of micro-spallation. Damage and ejection processes are analyzed by a binning analysis and direct observations of atom configurations. Comparisons with classical spallation simulations or experiments are made where necessary. It is found that damages in classical spallation and micro-spallation are both dominated by cavitation, i.e. nucleation and the growth and coalescence of voids. The main difference in the cavitation process of classical and micro-spallation lies in the amount and spatial distribution of void nucleation sites. Different properties in dynamical stress evolutions between micro-spallation and classical spallation are also discussed. In addition, the properties of the surface micro-spall are found to be different from those of interior micro-spall particles in some shock intensity regimes. Factors that cause such differences are studied by analyzing in detail the thermodynamics paths of different parts of the shocked target.