Defect production, annealing kinetics and damage evolution in α-Fe: An atomic-scale computer simulation
| Autor: | N. Soneda, T. Diaz de la Rubia |
|---|---|
| Rok vydání: | 1998 |
| Předmět: |
Physics and Astronomy (miscellaneous)
Chemistry Annealing (metallurgy) Kinetics Binding energy Metals and Alloys Condensed Matter Physics Crystallographic defect Atomic units Electronic Optical and Magnetic Materials Molecular dynamics Cascade Chemical physics General Materials Science Statistical physics Kinetic Monte Carlo |
| Zdroj: | Philosophical Magazine A. 78:995-1019 |
| ISSN: | 1460-6992 0141-8610 |
| DOI: | 10.1080/01418619808239970 |
| Popis: | Radiation-induced microstructural and compositional changes in solids are governed by the interaction between the fraction of defects that escape their nascent cascade and the material. We use a combination of molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations to calculate the damage production efficiency and the fraction of freely migrating defects in α-Fe at 600 K. MD simulations provide information on the nature of the primary damage state as a function of recoil energy, and on the kinetics and energetics of point defects and small defect clusters. The KMC simulations use as input the MD results and provide a description of defect diffusion and interaction over long time and length scales. For the MD simulations, we employ the analytical embedded-atom potential developed by Johnson and Oh for α-Fe, including a modification of the short-range repulsive interaction. We use MD to calculate the diffusivities of point defects and small defect clusters and the binding energy of small ... |
| Databáze: | OpenAIRE |
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