Embedded Microclusters in Zeolites and Cluster Beam Sputtering -- Simulation on Parallel Computers
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.
- Research Organization:
- Louisiana State University (US)
- Sponsoring Organization:
- USDOE Office of Energy Research (ER) (US)
- DOE Contract Number:
- FG05-92ER45477
- OSTI ID:
- 8183
- Report Number(s):
- DOE/ER/45477-FINAL
- Country of Publication:
- United States
- Language:
- English
Similar Records
Embedded microclusters in zeolites and cluster beam sputtering: Simulation on parallel computers. Annual progress report, September 15, 1992--September 14, 1993
Molecular dynamics simulations of SiSe{sub 2} nanowires