Hl. Heinisch et al., CALIBRATING A MULTIMODEL APPROACH TO DEFECT PRODUCTION IN HIGH-ENERGYCOLLISION CASCADES, Journal of nuclear materials, 215, 1994, pp. 127-131
A multi-model approach to simulating defect production processes at th
e atomic scale is described that incorporates molecular dynamics (MD),
binary collision approximation (BCA) calculations and stochastic anne
aling simulations. The central hypothesis is that the simple, fast com
puter codes capable of simulating large numbers of high energy cascade
s (e.g., BCA codes) can be made to yield the correct defect configurat
ions when their parameters are calibrated using the results of the mor
e physically realistic MD simulations. The calibration procedure is in
vestigated using results of MD simulations of 25 keV cascades in coppe
r. The configurations of point defects are extracted from the MD casca
de simulations at the end of the collisional phase, thus providing inf
ormation similar to that obtained with a binary collision model. The M
D collisional phase defect configurations are used as input to the ALS
OME annealing simulation code, and values of the ALSOME quenching para
meters are determined that yield the best fit to the post-quenching de
fect configurations of the MD simulations.