Computational Materials Science
Accelerating the discovery of new materials by creating computational models based upon the theories of molecular dynamics or quantum mechanics—enabling the prediction and modification of fundamental materials properties.
We seek to accelerate the discovery of new materials by creating computational models based upon the theories of statistical mechanics and/or quantum mechanics that enable the prediction and modification of fundamental materials properties.
Our computational materials science researchers are global leaders in this effort, and work in close collaboration with experimental colleagues.
Our computational materials science researchers at Duke are global leaders in this effort, and work in close collaboration with experimental colleagues.
Computational materials discovery at Duke focuses on electronic materials, solid-state engineering, solid-state physics, nanoscience and nanotechnology, biomaterials and colloidal science, optical properties of nanomaterials, advanced optics, and thermodynamics of materials.
Labs and Groups
- Ab Initio Materials Simulations (AIMS) at Duke
- Advanced Materials Laboratory—Brinson Group
- AFLOW: Automatic-FLOW for Materials Discovery
- Arya Lab—Biological & Soft Materials Modeling Lab
- Center for Autonomous Materials Design
- Computation & Artificial Intelligence
- Delaire Group—Atomic Dynamics in Energy Materials
- HybriD3—Design, Discovery and Dissemination (D3) of new crystalline organic-inorganic hybrid semiconductors
- NanoMine: An Online Platform of Materials Genome Prediction for Polymer Nanocomposites
- Uncertainty Quantification in Computational Mechanics Group
