Ab initio calculation of the shock Hugoniot of bulk silicon

الأصل · EN

We describe a simple annealing procedure to obtain the Hugoniot locus (states accessible by a shock wave) for a given material in a computationally efficient manner. We apply this method to determine the Hugoniot locus in bulk silicon from ab initio molecular dynamics with forces from density-functional theory, up to 70 GPa. The fact that shock waves can split into multiple waves due to phase transitions or yielding is taken into account here by specifying the strength of any preceding waves explicitly based on their yield strain. Points corresponding to uniaxial elastic compression along three crystal axes and a number of post-shock phases are given, including a plastically-yielded state, approximated by an isotropic stress configuration following an elastic wave of predetermined strength. The results compare well to existing experimental data for shocked silicon.