Multiscale materials modelingDefects and mechanical propertiesMultiphase EOSHigh-pressure phase transitions and meltingQuantum mechanical interatomic potentials and atomistic simulationTheoretical condensed matter and materials physics
Development and application of quantum-based interatomic potentials (QBIPs) from first-principles DFT quantum mechanics for simple, transition and actinide metals, and their alloys, based on generalized pseudopotential theory (GPT). The project spans the entire QBIP process from foundation in fundamental theory, to the development of state-of- the-art GPT and model-GPT (MGPT) potentials for real materials, to application of the potentials to materials modeling and simulation, to access to potential data and computer codes via open-source computing resources such as LAMMPS. A book on this subject to be published by Oxford University Press is currently in preparation.
High-pressure-high-temperature polymorphism in Ta: Resolving an ongoing experimental controversy