Molecular-dynamics of a 2D model of the shape memory effect - Part II: thermodynamics of a small system

This work investigates the thermodynamic properties of a qualitative atomistic model for austenite-martensite transitions. The model, still in 2D, employs Lennard-Jones potentials for the determination of the atomic interactions. By use of two atom species it is possible to identify three stable lattice structures in 2D, interpreted as austenite and two variants of martensite. The model is described in the first part of the work [6] in detail. The present work studies the thermodynamic properties of the model concerning a small, 2-dimensional test assembly consisting of 41 atoms. The phase stability is investigated by exploitation of the condition of minimal free energy. The free energy is calculated from the thermal equation of state, which is measured in numerical tensile tests. In the second part of this work a chain of eleven 41-atom assemblies is investigated. The chain is interpreted as an idealized larger body, where the individual crystallites represent crystallographic layers allowing for the creation of micro structure. By use of tensile tests at various temperature conditions we sketch how such chain may exhibit quasi-plasticity, pseudo-elasticity and the shape memory effect.