From nano to macro: introduction to atomistic modeling techniques

Lectures: 8 sessions in 4 weeks, 1.5 hours / session

We introduce atomistic modeling techniques and its importance for solving problems in modern engineering sciences, with an emphasis on mechanical properties. We demonstrate how atomistic modeling can be used to understand how materials fail under extreme loading, involving unfolding of proteins and propagation of cracks. Students will learn the basics of atomistic modeling, including choosing interatomic potentials, visualization and data analysis. We cover basic concepts of mechanics at small scales and relate it to common engineering concepts (e.g. beam theory). Students will also work on hands-on simulation projects.

After the class, students should have a basic understanding about the fundamentals, application areas and potential of classical molecular dynamics for problems in mechanics of materials. Particular emphasis is on developing a sensitivity for the significance of mechanics in different areas, and how atomistic and continuum viewpoints can be coupled.

This course is graded P/D/F. There will be several homework assignments that consist of research articles, problem sets and short essays. Due at the end will be a larger computational project for which students will use the GenePattern Web site.

Introduction to Mechanics of Materials

Basic concepts of mechanics, stress and strain, deformation, strength and fracture

Introduction to Classical Molecular Dynamics

Introduction into the molecular dynamics simulation; numerical techniques

Mechanics of Ductile Materials

Dislocations; crystal structures; deformation of metals

Dynamic Fracture of Brittle Materials

Nonlinear elasticity in dynamic fracture, geometric confinement, interfaces

The Cauchy-Born Rule

Calculation of elastic properties of atomic lattices

Mechanics of Biological Materials

Atomistic modeling of fracture of a nanocrystal of copper. All simulation codes and numerical tools will be explained in detail.

Introduction to The Problem Set

Atomistic modeling of fracture of a nanocrystal of copper. All simulation codes and numerical tools will be explained in detail.

Size Effects in Deformation of Materials

Size effects in deformation of materials: Is smaller stronger?

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