Thermal equation of state, and melting and thermoelastic properties of bcc tantalum from molecular dynamics Original Research Article

We performed molecular dynamics simulations with the extended Finnis-Sinclair (EFS) potential to investigate thermal equation of state (EOS), and melting and thermoelastic properties of tantalum. The agreement of the obtained thermal EOS with experiments at ambient conditions is reasonably good. The EFS potential with the two-phase method also reproduced very satisfyingly the high-pressure melting curve, excellently consistent with both the experiments of melting temperature at ambient pressure and shock melting at high pressure. From molecular dynamics simulations, we also obtained the thermoelastic properties of Ta for temperatures up to 3000 K at ambient pressure. Fully including anharmonic effects in molecular dynamics, our calculated elastic constants are in excellent agreement with experimental data. Shear modulus G decreases quickly with increasing temperature.