Abstract
We have performed the first calculation of the activation energy for self-diffusion in a liquid metal which contains no adjustable parameters. The calculation uses the local-density-functional theory combined with the Car-Parrinello technique for molecular-dynamics simulation. The coefficient of self-diffusion agrees well with the experimental value and fits the form D= i/rexp(-/T) with =0.099 eV, =0.84× /sec, compared to the most recent experimental values of =0.096 eV, =0.86× /sec.
- Received 4 August 1989
DOI:https://doi.org/10.1103/PhysRevLett.64.1146
©1990 American Physical Society