Multimillion atom simulation of materials on parallel computers — nanopixel, interfacial fracture, nanoindentation, and oxidation

Abstract

We have developed scalable space-time multiresolution algorithms to enable molecular dynamics simulations involving up to a billion atoms on massively parallel computers. Large-scale molecular dynamics simulations have been used to study stress domains and interfacial fracture in semiconductor/dielectric nanopixels, nanoindentation, and oxidation of metallic nanoparticles.