Workshop II: Atomistic and Mesoscale Modeling of Materials Defects

October 22 - 26, 2012


Current nanoscale devices often aim to exploit materials defects, either naturally occurring or induced by a processing technique. For example, solute atoms or nano-clusters, which fig_platehole_sigxx_contour_noscaleare ubiquitous in metals, play a key role in altering their mechanical properties, such as strength and ductility. Understanding how to build such devices requires growth models that can simulate the entire manufacturing process. Over short time scales, molecular dynamics is an ideal tool for exploring such atomic scale behavior, but due to the very small scale of atomic vibrations and relatively rare transitions between atomic configurations, this method is nearly useless for modeling growth and non-equilibrium behavior. While a great deal of progress has been made with accelerated molecular dynamics, methods that can address still longer scales and incorporate aspects of continuum modeling are frequently turned to for this type of simulation. This workshop will bring together a diverse research community exploring alternative methods for simulating the atomic scale evolution of defects like dislocations, point defects, cracks, grain boundaries, and more general interfaces using methods like phase field crystal, quasicontinuum, accelerated molecular dynamics and kinetic Monte Carlo. Collectively, these methods seek to idealize or coarse-grain atomic scale dynamics while preserving atomic scale detail.

It is the goal of this workshop to bring together mathematicians, physicists, computer scientists, materials scientists and engineers who work in the area of materials defects. We expect this workshop will attract junior as well as senior participants.

This workshop will include a poster session; a request for posters will be sent to registered participants in advance of the workshop.

Organizing Committee

Vasily V. Bulatov (Lawrence Livermore National Laboratory)
Wei Cai (Stanford University)
Marisol Koslowski (Purdue University)
Talat Rahman (University of Central Florida)
Tim Schulze (University of Tennessee, Math)
Ellad Tadmor (University of Minnesota, Twin Cities)
Axel Voigt (Technishche Universtitat Dresden)