The Marian Group at UCLA

Our group focuses on understanding materials evolution under extreme conditions using multiscale computational modeling. Formulating theoretical models of materials behavior under a variety of far-from-equilibrium conditions, e.g. shock-loading, very fast deformation rates, high dose and dose rate irradiation, ultrafast heating, etc., requires a deep understanding of a wide range of physical processes.

We develop efficient computational techniques to implement these materials models, taking advantage of large-scale parallel computing capabilities. At every possible scale, our simulations are benchmarked against and validated with experimental data to build confidence in the models.

Specific areas of interest are microstructural evolution and mechanical property degradation in fusion materials, simulations of plastic deformation in alloys, simulations of thermodynamics and phase transformations in functional materials, strength in nanostructured crystals, and simulations of irradiation damage in a variety of situations. The overarching goal of our work is to influence materials synthesis and design by understanding their internal evolution under prescribed conditions.

Extreme deformation of materials

Quasicontinuum simulation of void growth in Al

Extreme deformation of materials

Quasicontinuum simulation of void shearing in Al

Extreme deformation of materials

Quasicontinuum simulation of uniaxial void growth in Ta

Irradiation of materials

Molecular dynamics simulation of hydrogenated amorphous graphite

Irradiation of materials

Molecular dynamics simulation of hydrogenated amorphous graphite

Fracture of metals

Quasicontinuum simulations of crack tip activation in Fe

Fracture of metals

Quasicontinuum simulations of crack tip activation in Fe

Crystal plasticity

Polycrystal plasticity simulations

Crystal plasticity

Quasicontinuum simulation of nanopillar compression in Au

Defects in metals

Kinetic Monte Carlo simulations of solute-dislocation co-evolution.

Defects in metals

Dislocation dynamics simulation of dislocation-SFT interaction

Defects in metals

CTEM simulated image of a [001]-loop in Fe

Defects in metals

Volumetric strain around a dislocation line created by a double-jog in Nb-Mo-Ta-W alloys

Defects in metals

High-resolution TEM micrograph of a Nb-Mo-Ta-W nano-specimen showing edge dislocations

Oxidation of material surfaces

Optical surface image of thermal-shocked oxidized W

Irradiation of materials

Volumetric strain map of a dislocation loop network near a graon boundary.