Lattice Transformations in 2D Crystals

Abstract

In the following chapter we shall gradually extend the geometrical size of the model assemblies in order to allow for microstructure evolutions during both thermal and mechanical induced phase transformation processes. We shall explain how larger test assemblies consisting of up to a quarter million atoms shall produce martensitic domain structures and how these structures evolve during transformation/reverse transformation cycles simulated with these assemblies. The conceptual restriction of two spatial dimensions reallocates the computational resources in favour of the time periods available for the simulations. This geometrical restriction also reduces the model’s sensitivity in regard to surface effects such that free surface conditions may be applied. Accordingly, the simulation algorithm may be kept comparatively lean and transparent since the additional and cumbersome algorithms needed to artificially exclude the surface—and to maintain the mandatory stress control involved—are redundant [1–7].