Conclusions

Abstract

The fascinating thermo-mechanical properties of shape memory alloys are determined by the structural phase transformations of their crystal lattice. These are functions of temperature and loading states. The phase stability is controlled by thermodynamics which states that a balance between energy and entropy decides the crystal structure. The method of molecular dynamics simulations is capable of naturally modelling this interplay. Here, the potential energy is set by the internal interaction potential used to model the cohesive forces between the atoms in the lattice, while the entropy, as well as temperature, enters the model dynamically as a statistical measure of the atomic fluctuations.