Publications

Shock compression of niobium from first-principles

Weck, Philippe F.; Townsend, Joshua P.; Cochrane, Kyle R.; Crockett, Scott D.; Moore, Nathan W.

The equation of state (EOS) of bulk niobium (Nb) was investigated within the framework of density functional theory, with Mermin's generalization to finite temperatures. The shock Hugoniot for fully-dense and porous Nb was obtained from canonical ab initio molecular dynamics simulations with Erpenbeck's approach based on the Rankine-Hugoniot jump conditions. The phase space was sampled along isotherms between 300 and 4000 K, for densities ranging from ρ=5.5 to 12 g/cm3. Results from simulations compare favorably with room-temperature multianvil and diamond anvil cell data for fully-dense Nb samples and with a recent tabulated SESAME EOS. The results of this study indicate that, for the application of weak and intermediate shocks, the tabular EOS models are expected to give reliable predictions.