Our group studies both properties of defects in materials, chemical effects on mechanical properties of advanced structural metals, and mass transport. Defects play a crucial role in material properties, and predicting defect properties at atomic length scales is a challenging area of computational research. Improving and controlling mechanical behavior of structural metals is key to improving energy efficiency through weight reduction (automotive and aerospace) or increasing operational temperatures (turbines for aerospace and energy production).

We use atomistic methods—electronic structure, tight-binding, classical potentials—coupled to larger length-scale models—continuum elasticity, statistical mechanics—to predict properties for real materials. We also work with and build approximate atomistic models that are computationally faster than electronic structure, to directly study longer length and time scales. Finally, we use and construct new techniques that extend the geometric limitations in electronic structure methods. These techniques find application across all areas of materials science: metals, semiconductors, ceramics, and even polymers.