IAP 2007: From nano to macro: Introduction to atomistic modeling techniques (1.978 PDF)

The objective is to introduce atomistic modeling techniques and motivate its potential for solving problems in modern engineering sciences, with a particular emphasis on mechanical properties. We demonstrate how atomistic modeling can be used to understand how materials fail under extreme loading, involving propagation of cracks and dislocations. Students will learn the basics of atomistic modeling, including choosing interatomic potentials, visualization and analysis of data. We will demonstrate basic concept of mechanics at small scales and relate to common engineering concepts such as beam theory. In the second part of the class, students will work on a hands-on project in our computational lab.

We offer lectures covering some theoretical and numerical basics associated with deformation and failure of ma terials. After the lectures, students will work on modeling fracture of a copper nano-crystal using atomistic simulation. Participants will learn the basics of atomistic modeling, including setting up the problem, choosing and using interatomic potentials, analysis and visualization of results. We will link our modeling results to continuum mechanics theories including beam theory, fracture and dislocation plasticity. Ani ma tions of the failure processes will be generated. We will discuss limitations and potentials of atomistic modeling of fracture of ma terials.

All simulation codes and numerical tools will be explained in detail, and will be provided to participants. Both undergraduate and graduate students are encouraged to participate.

Tentative course schedule

•  Introduction to Mechanics of Materials (Monday Jan 8, 09-10:30am, Room 5-217 )

•  Introduction to Classical Molecular Dynamics (Tuesday Jan 9, 09-10:30am, Room 5-217 )

•  Mechanics of Ductile Materials (Tuesday Jan 16, 09-10:30am, Room 5-217 )

•  Dynamic Fracture of Brittle Materials (Wednesday Jan 17, 09-10:30am, Room 5-217 )

•  The Cauchy-Born rule (Friday Jan 19, 09-10:30am, Room 5-217 )

•  Mechanics of biological materials (Monday Jan 22, 09-10:30am, Room 5-217 )

•  Introduction to The Problem Set (Wednesday Jan 24, 09-10:30am, Room 5-217 )

•  Size Effects in Deformation of Materials (Friday Jan 26, 09-10:30am, Room 5-217 )

Copyright (c) 1999-2006 Markus J. Buehler. All rights reserved.