MD simulation of phase transformations due to nanoscale cutting on silicon monocrystals with diamond tip

Abstract

A three-dimensional molecular dynamics simulation is performed to study atomic force microscopy cutting on silicon monocrystal surface. The displacive phase transformation from the four-coordinated diamond cubic phase to the six-coordinated beta-silicon phase is observed due to localized high pressure. During phase transformation, atoms are of high potential and temperature, and the values of pressure and temperature are in good agreement with those according to the phase diagram.