Temperature dependence of atomic relaxation and vibrations for the vicinal Ni(9 7 7) surface: a molecular dynamics study

Abstract

Using molecular dynamics simulations and a modified analytic embedded-atom method (MAEAM), the relaxations and vibrations of Ni(9 7 7) surface are studied in the temperature range of 100–1500 K, The calculated results for the temperature dependence of phonon frequencies, line-width and the mean square amplitude show that the anharmonic effects are small for temperatures up to 900 K. The calculated interlayer separation for the first and second surface decreases, and the distance along the x direction increases between the topmost and second surface, with increasing temperature. In addition, the calculated layer structure factor indicates that the Ni(9 7 7) surface is well ordered and does not premelt up to a temperature of 1700 K.