This project focuses on the development and application of reliable atomistic simulations and multiscale methods spanning multiple length and time scales for modeling materials. Efforts will focus on two main directions:
(1) Development of methods within the Knowledgebase of Interatomic Models (KIM) project (https://urldefense.com/v3/__https://openkim.org__;!!Mih3wA!Xo2gi4CDbp_ZjCcoDtMtfE5rV8ooNeSj4avNqp176qGssfo9odF8924YEbI-9lI$ ) for assessing and improving transferability of interatomic potentials used in atomistic and multiscale simulations by comparing their predictions to density functional theory calculations. A particular focus is the extension of the computational engine within the KIM system (called the "KIM Processing Pipeline") to support high-performance computing. This effort is being done in collaboration with the Science Gateways Community Institute (SGCI) which is contributing manpower towards the project.
(2) 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. This method is currently being applied to study 3D effects on dynamic crack propagation in single crystals. Calculations will include QC simulations as well as fully-atomistic molecular dynamics simulations for verification purposes.