The diffusion of point defects in silicon at high densities can involve complex coordinated motion of dopants and vacancies. We are developing new algorithms to speed the simulation of these…
Structural and dielectric properties of amorphous Na-Beta-Al2O3
The dielectronic and vibrational properties of SBA will be analyzed using the linear response method based on the density functional perturbation theory.
Evaluation of the “Disorder Temperature” Concept in Amorphous and Semi-crystalline Materials
Based on simulations of simulated sheared glassy systems, we are testing the relationship between the strain rate and "effective temperature," a measure of the disorder of the material's structure.
Atomic-scale simulations reveal the dynamics of shear bands in metallic glass
Molecular dynamics simulation reveal important aspects of how structure controls deformation during shear banding of metallic glasses.
Accelerating the simulation of nanoscale friction
New techniques are being developed at JHU to enable the simulation of atomic process on much longer times than have been previously attained.