COMPUTATIONAL MATERIALS AND MECHANICS GROUP

The Computational Materials and Mechanics Group (CMMG) focuses on the development and application of materials modeling and data analysis and visualization methods to investigate structure-property relationships of materials as well as the evolution of microstructure at scales ranging from atomic-scales to mesoscales in various environments.

The atomic scale modeling methods use density functional theory (DFT), molecular dynamics (MD), and Monte Carlo (MC) simulations, whereas the mesoscale modeling methods use quasi-coarse-grained dynamics (QCGD) simulations. In addition, data analytics and visualization methods are being used to understand and identify  fundamental links between the atomic scale structure, chemistry, processes and the behavior, properties, and response of materials observed at macro scales in various environments. The current projects are aimed to develop new capabilities to model thermodynamic behavior, mechanical behavior and evolution of microstructure in the area of materials processing (additive manufacturing), materials design (structural materials, functional materials, energetic materials) and materials informatics.