Objective

The objective is to introduce large-scale atomistic modeling techniques and motivate its importance for solving problems in modern engineering sciences. We demonstrate how atomistic modeling can be successfully applied to understand dynamical ma terials failure of metals, semiconductors, thin films, ceramics, and biological materials such as collagen.

#### Topics

Link to course schedule and supplementary material (lecture notes)

• Introduction to atomistic modeling techniques: Do we need atoms to describe how materials behave?

• Historical perspective on atomistic modeling

• Large-scale computing in molecular dynamics

• Reactive versus nonreactive potentials: Towards unifying chemistry and mechanics in organic-inorganic systems

• Techniques for modeling metals and their alloys

• The mechanics of small-scale materials: Thin films, nanocrystalline materials and other nanomaterials

• Self-folding mechanisms of carbon nanotubes

• Mechanical properties of semiconductors, ceramics and oxides

• Dynamic fracture of brittle materials: How nonlinear elasticity governs crack dynamics

• Fracture and deformation of metallic materials

• Biological and natural materials: Higher chemical complexity

• Mechanics of collagen

• Multi-paradigm multi-scale modeling techniques: From nano to macro or atoms to structures

• Atomistic and multi-scale modeling in civil and environmental engineering: Current status and future development

#### Workshop

Interested students are welcome to work on small modeling projects. Arrangements will be made depending on demand. We have planned to organize a workshop during the IAP 2006.