Transport and Thermodynamic Properties of Sp-Bonded Liquid Metals: Molecular Dynamics Simulations and Hard Sphere Perturbation Theories

Self-diffusion coefficients of sp-bonded liquid metals are studied using molecular dynamics (MD) simulations over a wide range of temperatures. Sensitivity of the calculated values to the form of the interionic potential is studied and the values are compared with available experimental data. Predictions of the hard sphere perturbation theories for diffusivity are compared to the MD simulations and the validity of these theories is thereby assessed. Results for the Helmholtz free energy and the internal energy are also presented.