Computational methods are becoming increasingly important in all areas of science and engineering. Materials Science and Engineering applications range from the theoretical prediction of the electronic and structural properties of materials to chemical kinetics and equilibria, or modeling the chemical kinetics and equilibria in a materials processing operation.

Recent advances in computational techniques offer truly remarkable insight into materials behaviors, particularly at the nanoscale. Under favorable circumstances, it is now possible to predict in exquisite detail the structural properties of materials at the nanoscale (one nanometer = 1 billionth of a meter) by merely solving Schrodinger’s famous equation. For example, we can predict the positions of atoms within defects to better than 0.01 nanometers.

High resolution transmission electron microscopy study of a dislocation in GaAs: Comparison of experiment (bottom) with theoretical image (top right) and atom positions (top left). Theoretical methods based on the solution to Schrodinger’s equation predicts positions of atoms that agree with those measured experimentally to better than 0.01 nanometers (Chrzan and Weber Groups).

Participating faculty :Daryl C. Chrzan, Didier de Fontaine, James W. Evans,
T. N. Narasimhan, John W. Morris, Jr., Kal Sastry