Molecular-dynamics simulations of grain-boundary diffusion in Al using embedded-atom method potentials
C. L. Liu and S. J. Plimpton, J Materials Research, 10, 1589-1592 (1995).
Molecular dynamics (MD) simulations of diffusion in a Sigma 5(310) (001) Al tilt grain boundary were performed using for the first time three different potentials based on the embedded atom method (EAM). The EAM potentials that produce more accurate melting temperatures also yield activation energies in better agreement with experimental data. Compared to pair potentials, the EAM potentials also give more accurate results.
Return to Publications page