Abstract
Results from simulations of Ni, Al, Al, and NiAl show long-range, oscillatory surface relaxations that decay exponentially into the bulk. Pure fcc Ni and Al have oscillation periods that are close to the nearest-neighbor distance, independent of crystal face. This is shown to be due to surface smoothing and steric effects. In Al and NiAl, the surface planes are rippled, with the Ni-Ni and Al-Al interlayer spacings oscillating 180° out of phase. Very good agreement between our results and experimentally measured atomic relaxations is obtained.
- Received 5 June 1986
DOI:https://doi.org/10.1103/PhysRevLett.57.1308
©1986 American Physical Society