Atomic Modeling in Materials Science

Catalog description

This course covers two major aspects of atomic level computer modeling in materials. 1. Methods: Molecular statics, Molecular dynamics, Monte Carlo, Kinetic Monte Carlo as well as methods of analysis of the results such as radial distribution function, thermodynamics deduced from the molecular dynamics, fluctuations, correlations and autocorrelations. 2. Semi-empirical descriptions of atomic interactions: pair potentials, embedded atom method, covalent bonding, ionic bonding. Basics of the density functional theory. Mechanics, condensed matter physics, thermodynamics and statistical mechanics needed in interpretations are briefly explained. No prior coding experience is required. Students will be taught the basics of python in the first week of class.