Embedded Microclusters in Zeolites and Cluster Beam Sputtering: Simulation on Parallel Computers

摘要

This report summarizes the research carried out under DOE supported program (DOE/ER/45477) Computer Science--during the course of this project. Large-scale molecular-dynamics (MD) simulations were performed to investigate: (1) sintering of microporous and nanophase Si(sub 3)N(sub 4); (2) crack-front propagation in amorphous silica; (3) phonons in highly efficient multiscale algorithms and dynamic load-balancing schemes for mapping process, structural correlations, and mechanical behavior including dynamic fracture in graphitic tubules; and (4) amorphization and fracture in nanowires. The simulations were carried out with irregular atomistic simulations on distributed-memory parallel architectures. These research activities resulted in fifty-three publications and fifty-five invited presentations.