Anharmonicity in Al vicinal surfaces of (100) with (111) step

Molecular dynamics simulations incorporating an analytic embedded atom potential have been used to investigate the atomic structure and surface order of the Al vicinal surfaces for the temperature up to 900 K. The relaxation, mean square vibrational amplitude, and structure factor as a function of temperature, and of the terrace width for the p(100) x (111) surfaces (2 <= p <= 10) are discussed. The obtained structure factor indicates that the anharmonic effect reduces with increasing terrace widths. The decrease of surface energy with increasing terrace width also supports this conclusion. (c) 2005 Published by Elsevier B.V.