The Computational Materials Science Group conducts research on materials and dense plasmas using atomistic and mesoscopic simulation codes for basic science and in support of programmatic missions. Multiscale modeling of strength and other constitutive properties is a major part of our work. Some of our materials simulations are at the frontiers of Large-Scale Computing, using in excess of a million processors on the LLNL supercomputers. We have demonstrated expertise in developing codes (Cardioid, ddcMD, ParaDiS) for these massively parallel simulations.
Our principal focus areas:
- State of the art dislocation dynamics simulator : ParaDiS
- Algorithm development for stochastic simulation: Parallel kinetic Monte Carlo, non-equilibrium response, and equilibrium free energies
- Large-scale atomistic simulations of solid metal dynamics, especially plasticity in laser-driven ramp waves
- Large-scale classical molecular dynamics simulations of non-equilibrium plasmas, especially with regard to transport phenomena (diffusivity, viscosity, conductivity).
- Multiscale modeling of liquid metals: instabilities and transport processes in dense plasmas
- Interatomic potential development
- Theoretical support of experiments addressing plasticity, phase transition in materials and related phenomena