Our research is focused on modeling the thermodynamics and kinetics of phase transformations and microstructure evolution in bulk and thin films using mesoscale computer simulation techniques such as phase-field models and microscopic master equations.

Computational materials science is one of the most rapidly developing and exciting fields in materials science. People working in this area come from very diverse backgrounds
including materials science, mechanics, ceramics, metallurgy, physics, chemistry, etc.

Computational models applied in materials science are generally categorized according to three different spatial length scales: atomic scale, mesoscale, and macroscale. Models in the atomic scale deal with the structures, dynamics, and physical properties of an assemblage of atoms, with the number of atoms from a few to millions. Mesoscale models are concerned with the material’s internal microstructure, which is characterized by the shape, size, and spatial arrangement of phases, domains, and/or grains as well as defect distributions such as dislocation configurations. Macroscale models completely ignore the internal atomic and mesoscale structures of a material and describe its behavior using constitutive relations and empirical laws based on classical continuum theories.

Our main research focus is on the mesoscale—in particular, on modeling the temporal and spatial evolution of mesoscale microstruc-tures during solid to solid phase transformations and during sintering, ferroelectric domain growth, grain growth, and Ostwald ripening, which are the underlying processes for the development of most advanced engineering ce-ramics and alloys.

Some specific examples of ongoing projects in our group include: 1) thermodynamics and kinetics of phase transformations and coarsening in coherent solids; 2) evolution of domain structures in ferroelectric and ferroelastic thin films; 3) interactions between
dislocation and phase microstructures; 4) physical properties of evolving microstructures.