Atomistic Simulation of the Verification of Dagens' Potentials and the Annealing of Atomic Clusters.
Abstract
Two new silver potentials derived by Dagens were validated and a new annealing technique was investigated in this thesis. It was found via a molecular statics technique that the two new silver potentials were less precise than the older silver potential. The calculated vacancy of formation energy of the older silver potential deviated from the experimental value by 21% whereas the two new silver potential values differed by 48% and 64% respectively. The new annealing technique using a combination of molecular statics and molecular dynamics was found to be approximately ten times faster than a previous method proposed by Biswas and Haaman using Langevin dynamics. In particular, both techniques using a two dimensional cluster of 36 atoms and a modified version of the Stillinger and Weber silicon potential were tested on the CRAY computer system. The new annealing technique achieved a local minimum configuration of -45.3 eV in 36 seconds of CRAY CPU time while the BH Langevin technique took over 360 seconds of CRAY CPU time to find the same local minimum. (Theses).
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1987
- Accession Number
- ADA178865
Entities
People
- Debra L. Richlin
Organizations
- Air Force Institute of Technology