Development of High-Performance Methods for Spanning Multiple Length and Time Scales
This project focuses on the development and application of high-performance methods for spanning multiple length and time scales in atomistic simulations. Efforts will focus on a number of directions:
- Development of a high-performance 3D implementation of the spatial multiscale Quasi-Continuum (QC) method that greatly reduces the computational cost of atomistic simulations by only retaining atomistic resolution where necessary and using a continuum approximation elsewhere. MSI resources are used to test different parallelization strategies and to perform QC production runs in a project related to the fracture of silicon MEMS devices.
- Study of the fracture of single and polycrystalline silicon samples. This includes both practical aspects of fracture of silicon fabricated devices such as MEMS devices as well elucidation of the fundamental physics of dynamic fracture. Studies will include both molecular dynamics (MD) simulations as well as QC3D simulations as noted above.
- Development of a method within the Knowledgebase of Interatomic Models (KIM) project for assessing the transferability of interatomic potentials used in atomistic and multiscale simulations by comparing their predictions to density functional theory (DFT) calculations. MSI resources are used to perform DFT calculations to obtain high quality reference data.
- Development of MD simulations of interpenetration at polymer interfaces to better understand the role of interface structure on polymer adhesion. Both all-atom and coarse grained (multiscale) simulations will be performed.
A Research Spotlight featuring the group's work appeared on the MSI website in July 2014.
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