Welcome to the Atomistic and Multiscale Research website. Our group has dedicated a significant, long-term effort to foundational research. We develop formalisms to precisely link and unify atomistic and continuum mechanics. We also develop computational methods and massively parallel computing codes, such as the CAC-in-LAMMPS simulation tool, for predictive simulation of highly nonequilibrium materials processes, from the atomic to the meso- or macro-scale, with no empirical rules or parameters other than Newton’s second law and a classical or machine-learned interatomic potential.
The ultimate goal of our research in theoretical formulations and computational methodologies is to enable prediction and optimization of physical processes and mechanisms that underlie materials properties, including microstructural, mechanical, thermal transport, and piezoelectrical properties. Our currently funded research projects on (1) Co-design of structures and processes for atomically precise and scalable manufacturing of semiconductor heterostructures, (2) collective dynamics of phonons, dislocations, interfaces in thermal transport, (3) a new framework for the mechanics of nonequilibrium continua, and (4) machine-learning interatomic potentials for materials systems in microelectronics and power electronics applications aim to advance foundational science for future semiconductors and future manufacturing.