Surface melting of close-packed Mg(0001)

摘要

Using molecular dynamics simulations and an analytic embedded-atom method, an investigation of the surface anharmonicity for the close-packed surface of Mg(0001) is presented in the temperature range from 0 K to its bulk melting temperature. The temperature dependences of the surface phonon frequencies, the mean square vibrational amplitudes of surface atoms and the layer structure factor have been calculated. The calculated results are in good agreement with the experimental data available. Surface melting of the closed-packed Mg(0001) is predicted by the calculation of the layer structure factor, and a liquid-like layer is observed from the simulation of its microstructure. The possible mechanism for the anomalous behavior is discussed.