Fundamental thermal and mechanical properties of materials using first-principle and atomistic techniques, with current emphasis on the partitioning of static and dynamic quantities at high temperature and pressure and its application into hydrodynamic models. Evaluation of the models with experimental data, encompassing phase stability and transitions (these areas of research are all within in the broader effort of multi-scale strategies). Environmental effects, like hydrogen, upon metal systems with emphasis given towards host systems for hydrogen storage, noting that hydrogen can be deleterious to the mechanical properties.
Current or pending projects
• equation of state (EOS) with multiple phases in multi-table format (collaborators: L. Benedict and J. A. Moriarty);
• high temperature and pressure thermoelasticity with focus on transition metals through density functional theory and atomistic (MGPT) methodologies and Monte Carlo techniques to describe anharmonic effects, however diamond phase of carbon is in progress for the National Ignition Facility (NIF) (collaborators: P. Soderlind, J. A. Moriarty, A. Correa, E. Schwegler);
• strength models for transition metals that is comprised of calculations from multiple-scales (first-principles density function theory and quantum-based atomistic (MGPT)) evaluated in hydrodynamic simulations of shock wave experiments (collaborators: L. H. Yang, M. Tang, J. A. Moriarty)
• hydrogen storage with high pressure investigation that closely couples diamond anvil cell experiments with density functional theory calculations to target the synthesis and recovery of high pressure phases of light metal hydrides (pending funding) (collaborators: W. Evans, C-S. Yoo, B.J. Baer, M.J. Lipp, L.H. Yang)