Sputter erosion of Si(001) using a new silicon MEAM potential and different thermostats

Abstract

We present a new parametrization of the MEAM potential for Si and show that it reproduces key material properties of Si better than the 1999 Baskes MEAM paramatrization and the Stillinger-Weber potential. The new potential is tested in MD simulations of sputter erosion of Si(001) by 500 eV Ar atoms under 45 degrees, with three different settings of the thermostat. The results are so promising that we recommend the new potential for further work on silicon modeling. The timing of the thermostat as used in our simulations should be such that it is switched off during the first 5-10 ps after Ar impact, depending on the thermal diffusion properties of the potential, and switched on thereafter. (c) 2006 Elsevier B.V. All rights reserved.