Molecular-dynamics of a 2D model of the shape memory effectPart I: Model and simulations

A 2-dimensional molecular-dynamic model is presented for the investigation of crystalline phase transitions. The model is based on potential functions of the Lennard-Jones type. By use of two types of particles a stable square crystalline lattice may be created. It may transform into sheared variants, which represent martensitic phases. It turns out that the phase stability is dependent on the temperature of the body. In numerical experiments it is shown that the austenite appears to be stable at high temperature, while martensite is stable at lower temperature. The present article - being the first part of a work on the subject - explains the used model in detail. In several examples it is shown, how the model is capable to cover temperature-induced transitions between austenite and martensite. It turns out that the presented molecular dynamic experiments exhibit important characteristics as they are known from shape memory alloys.