Abstract
AbstractUsing molecular dynamics simulations and an analytic embedded‐atom method, a comparative study of the surface anharmonicity for the close‐packed surface of Mg(0001) and Al(111) is presented in the temperature range from 0 K to their melting temperatures. The temperature dependences of the surface phonon frequencies, the mean square vibrational amplitudes of surface atoms and the layer structure factor are calculated. The calculated results are in good agreement with the available experimental data. Although with the same atomic arrangement for the top layer, Al(111) preserves its crystalline order in the temperature range considered, and Mg(0001) exhibits surface melting. The possible mechanism for the different melting behaviors of the two surfaces is discussed. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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