College of Science & Engineering
This project focuses on the development and application of high-performance methods for spanning multiple length and time scales in atomistic simulations of materials. Efforts focus on a number of directions:
- Development of a high-performance 3D implementation of the spatial multiscale quasicontinuum (QC) method with temporal acceleration (Hyper-QC) that greatly reduces the computational cost of atomistic simulations by only retaining atomistic resolution where necessary and using a continuum approximation elsewhere. MSI resources will be used to test different parallelization strategies and to perform QC production runs in several projects related to the fundamentals of 3D fracture and friction.
- 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 methods 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. This includes the development of machine learning interatomic potentials for 2D material systems. MSI resources will be used to perform DFT calculations to obtain high quality reference data.
- Finite element simulations of fracture of graphene-reinforced epoxy composites. Fracture will be modeled using cohesive zone elements to characterize epoxy-epoxy and epoxy-graphene interfaces. The cohesive zone models for epoxy-graphene interfaces will obtained from separate MD simulations that also require high-performance resources.
This research was featured on the MSI website in January 2020: A New Model for Multilayer Graphene.