2011 Annual Meeting

(193c) Transport Properties of Liquid Metals: Molecular Dynamics and Hard Sphere Perturbation Theories

Authors

Hemanth K. Bilihalli - Presenter, Indian Institute of Technology, Madras
Ravi R. - Presenter, Indian Institute of Technology, Madras


Self-diffusion coefficients of sp-bonded liquid metals are studied using
molecular dynamics (MD) simulations over a wide range of temperatures, and  
compared with available experimental data.
Predictions of 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.