ABSTRACT
This chapter focuses on the fundamental concepts and features of modelling silicon phase changes due to nano-mechanical processes. High-pressure phases of silicon have often been found in machined samples of monocrystalline silicon. Molecular dynamics simulation provides the means for detailed atomistic simulation of the silicon phase transformation on the nanometre scale. Stress analysis also allows useful criteria to be set for the prediction of phase transformation or plastic deformation of the material under processing. There are some fundamental problems in characterizing the properties of a silicon monocrystal by nano-indentation. A detailed molecular dynamics analysis of the nano-indentation of silicon monocrystals by diamond using the Tersoff potential function in conjunction with Debye and Einstein temperature conversions has been carried out successfully. The velocities of the Newtonian and thermostat atoms that have been initially assigned on the basis of a normal distribution will gradually reach equilibrium at the specified environmental temperature of the simulation by a velocity scaling.
