LATTICE-DYNAMICS AND MOLECULAR-DYNAMICS SIMULATION OF COMPLEX MATERIALS

In this article we briefly review the lattice dynamics and molecular d ynamics simulation techniques, as used for complex ionic and molecular solids, and demonstrate a number of applications through examples of our work. These computational studies, along with experiments, have pr ovided microscopic insight into the structure and dynamics, phase tran sitions and thermodynamical properties of a variety of materials inclu ding fullerene, high temperature superconducting oxides and geological minerals as a function of pressure and temperature. The computational techniques also allow the study of the structures and dynamics associ ated with disorder, defects, surfaces, interfaces etc.