The Center for Advanced Vehicular Systems (CAVS) at Mississippi State has taken on integration across length scales by simultaneously working up from atomistics to dislocations and working down from the continuum to the dislocation level. Work on the merging of the two directions is in progress. The attached presentation focuses on the research from atomistics up to dislocations, concluding with future work on linking to the continuum level. Topics covered include hydrogen catalysis on metal surfaces, density functional theory computations of metals for automotive applications, and nanopowder sintering. The presentation is provided in two formats for your use, a movie file as well as static slides.

CITATION: Kim, S.-G., "Density Functional Theory and Atomistic Simulations - Materials by Design." Center for Advanced Vehicular Systems (CAVS). February 2007. Mississippi State University.

For other multi-scale computational research project descriptions including:
"Computational Modeling of Fatigue, Fracture, and Ductile Failure Mechanisms at Atomic and Microstructural Scales in Metals,"
"Corvette Engine Cradle Design," and
"Multiscale Modeling of Metal Casting,"
go to the following link: CAVS research

PDF FILE: View Slides
MOVIE FILE: See Attachment