Atomistic Material Science

03 Nov 2011 | Courses | Contributor(s): Alejandro Strachan

This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

Atomic Picture of Plastic Deformation in Metals via Online Molecular Dynamics Simulations

01 Jun 2011 | Courses | Contributor(s): Alejandro Strachan

The main goal of this learning module is to introduce students to the atomic-level processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive understanding of how materials work at molecular scales. The module consists of: i) Two introductory lectures …

MSE 597G An Introduction to Molecular Dynamics

13 Nov 2008 | Courses | Contributor(s): Alejandro Strachan

The goal of this short course is to provide an introduction to the theory and algorithms behind MD simulations, describe some of the most exciting recent developments in the field and exemplify with a few applications applications. The series also includes a tutorial on the nanoMATERIALS simulation …

Lectures on Molecular Dynamics Modeling of Materials

09 Jan 2008 | Courses | Contributor(s): Alejandro Strachan

Molecular dynamics simulations are playing an increasingly important role in many areas of science and engineering, from biology and pharmacy to nanoelectronics and structural materials. Recent breakthroughs in methodologies and in first principles-based interatomic potentials significantly …