Anharmonic effects on Ag(111): a molecular dynamics study

摘要

We have explored the structure and dynamics of Ag(111) in the temperature range 300-1100 K, using molecular dynamics simulations and interaction potentials from the embedded atom method. Calculated shifts in the surface phonon frequencies, the broadening of their line-widths, and the variations in the mean square vibrational amplitudes of surface atoms, with temperature, indicate that anharmonic effects are small up to 900 K, beyond which there is an enhancement. Thermal expansion is found to be about the same as in the bulk, and the surface does not disorder until 1100 K and does nor premelt. (C) 2000 Published by Elsevier Science B.V. All rights reserved. References: 44