Publications

DFT calculations of the structural and thermodynamic properties of molten Sn: zero-pressure isobar

Foiles, Stephen M.; Foiles, Stephen M.

The dynamic compression of molten metals including Sn is of current interest. In particular, experiments on the compression of molten Sn by Davis and Hayes will be described at this conference. Supporting calculations of the equation of state and structure of molten Sn as a function of temperature and pressure are in progress. The calculations presented are ab initio molecular dynamics simulations based on electronic density functional theory within the local density approximation. The equation of state and liquid structure factors for zero pressure are compared with existing experimental results. The good agreement in this case provides validation of the calculations.