Decay of surface nanostructures via long-time-scale dynamics
This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The authors have developed a new approach for extending the time scale of molecular dynamics simulations. For infrequent-event systems, the category that includes most diffusive events in the solid phase, this hyperdynamics method can extend the simulation time by a few orders of magnitude compared to direct molecular dynamics. The trajectory is run on a potential surface that has been biased to raise the energy in the potential basins without affecting the transition state region. The method is described and applied to surface and bulk diffusion processes, achieving microsecond and millisecond simulation times. The authors have also developed a new parallel computing method that is efficient for small system sizes. The combination of the hyperdynamics with this parallel replica dynamics looks promising as a general materials simulation tool.
- Research Organization:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE Assistant Secretary for Management and Administration, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 674862
- Report Number(s):
- LA-UR-98-2092; ON: DE99000819; TRN: 99:001128
- Resource Relation:
- Other Information: PBD: [1998]
- Country of Publication:
- United States
- Language:
- English
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