Computer Simulation of Martensitic Transformations.

This investigation attempted to determine the mechanism of martensitic nucleation by employing computer molecular dynamics; simulations were conducted of various lattices defects to see if they can serve as nucleation sites. As a prerequisite to the simulations the relation between transformation properties and interatomic potential was studied. It was found that the interatomic potential must have specific properties to successfully simulate solid-solid transformations; in particular it needs a long range oscillating tail. We've also studied homogeneous transformations between BCC and FCC structures and concluded it is unlikely that any has a lower energy barrier energy than the Bain transformation. A two dimensional solid was modelled first to gain experience on a relatively simple system; the transformation was from a square lattice to a triangular one. Next a three dimensional system was studied whose interatomic potential was chosen to mimic sodium. Because of the low transition temperature (18K) the transformation from the low temperature phase to high temperature phase was studied (FCC to BCC). The two dimensional system displayed many phenomena characteristic of real martensitic systems: defects promoted nucleation, the martensite grew in plates, some plates served to nucleate new plates (autocatalytic nucleation) and some defects gave rise to multiple plates (butterfly martensite). The three dimensional system did not undergo a permanent martensitic transformation but it did show signs of temporary transformations where some martensite formed and then dissipated. This happened following the dissociation of a screw dislocation into two partial dislocations.