Phase Transformations on Solid Surfaces

Binding Surfaces and Structural Phase Transformations

We have calculated binding surfaces for cla changes (along the Bain path) and changes of the atomic volume of metallic systems undergoing martensitic transformations. We find characteristic differences between the surfaces of nonmagnetic systems (with a close packed low temperature structure) and magnetic systems (with a less close packed low temperature structure). The ab initio calculations h...

Phase Transformations Preparation of Solid State Materials

Kinetics and morphological instabilities of stressed solid-solid phase transformations.

An atomistic model of the growth kinetics of stressed solid-solid phase transformations is presented. Solid phase epitaxial growth of (001) Si was used for comparison of new and prior models with experiments. The results indicate that the migration of crystal island ledges in the growth interface may involve coordinated atomic motion. The model accounts for morphological instabilities during st...

Kinetics of solid-solid phase transformations in shock waves

This research is focused on the development of a microstructural model for phase transformation kinetics in shockwaves. It is assumed that the Hugoniot state lies in the region of metastability around an equilibrium solid-solidphase boundary, hence this model applies to transformations occurring through nucleation and growth. The modelaccounts for both homogeneous (thermally dri...

Finding transition states for crystalline solid-solid phase transformations.

We present a method to identify transition states and minimum energy paths for martensitic solid-solid phase transformations, thereby allowing quantification of the activation energies of such transformations. Our approach is a generalization of a previous method for identifying transition states for chemical reactions, namely the climbing image-nudged elastic band algorithm, where here the glo...