MAE 7150 - [Atomistic Modeling of Materials]

Spring. 4 credits.

Next offered 2014-2015. Enrollment limited to: graduate standing or permission of instructor. Intended for graduate students in engineering, physics, and chemistry interested in the simulation of materials at the atomic scale using academic and commercial software. Emphasizes models of interatomic forces.

Staff.

Emphasis is given to models of interatomic forces from Lennard-Jones models to self-consistent all-electron solution of the quantum mechanical problem. Specific topics include: energy models, density functional theory and the total-energy pseudopotential method, Monte Carlo and molecular dynamics simulations, free energy and phase transitions, fluctuations and transport properties, first-principles MD, Ab-initio thermodynamics and structure prediction, coarse-graining methods and mesoscale models. The course includes advanced applications of materials to nanotechnology.