Molecular dynamics simulation of phase transformations in silicon monocrystals due to nano-indentation

This paper discusses the phase transformation of diamond cubic silicon under nano-indentation with the aid of molecular dynamics analysis using the Tersoff potential. By monitoring the positions of atoms within the model, the microstructural changes as silicon transforms from its diamond cubic structure to other phases were identified. The simulation showed that diamond cubic silicon transforms into a body-centred tetragonal form (β-silicon) upon loading of the indentor. The change of structure is accomplished by the flattening of the tetrahedron structure in diamond cubic silicon. Upon unloading, the body-centred tetragonal form transforms into an amorphous phase accompanied by the loss of long-range order of the silicon atoms. By performing a second indentation on the amorphous zone, it was found that the body-centred-tetragonal-to-amorphous phase transformation could be a reversible process.