Molecular dynamics simulations of nanostructured materials on parallel computers. Progress report, March--September 1996

摘要

Large-scale molecular-dynamics (MD) simulations were performed to gain insight into: (1) structure-mechanical property relationship in nanophase Si3N4; (2) crack-front propagation in nanophase Si3N4; and (3) amorphization and fracture in nanowires. In addition, a highly efficient dynamic load-balancing algorithm was designed to implement irregular atomistic simulations on distributed-memory parallel architectures. The performance of the algorithm was tested on systems containing up to 125 million atoms. These research activities have involved strong interactions with researchers at various universities, government laboratories, and industries.