Modeling defect production in high energy collision cascades

Conference · Wed Dec 01 04:00:00 EST 1993

OSTI ID:10107149

Heinisch, H L ^[1]; Singh, B N ^[2]

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1. Pacific Northwest Lab., Richland, WA (United States)
2. Risoe National Lab., Roskilde (Denmark). Materials Dept.

A multi-model approach roach (MMA) to simulating defect production processes at the atomic scale is described that incorporates molecular dynamics (MD), binary collision approximation (BCA) calculations and stochastic annealing simulations. The central hypothesis of the MMA is that the simple, fast computer codes capable of simulating large numbers of high energy cascades (e.g., BCA codes) can be made to yield the correct defect configurations when their parameters are calibrated using the results of the more physically realistic MD simulations. The calibration procedure is investigated using results of MD simulations of 25 keV cascades in copper. The configurations of point defects are extracted from the MD cascade simulations at the end of the collisional phase, similar to the information obtained with a binary collision model. The MD collisional phase defect configurations are used as input to the ALSOME annealing simulation code, and values of the ALSOME quenching parameters are determined that yield the best fit to the post-quenching defect configurations of the MD simulations.

• Research Organization: Pacific Northwest Lab., Richland, WA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 10107149
• Report Number(s): PNL-SA--22489; CONF-930928--11; ON: DE94003810
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360106
70 PLASMA PHYSICS AND FUSION TECHNOLOGY
700480
COMPONENT DEVELOPMENT
COMPUTERIZED SIMULATION
COPPER
MATERIALS STUDIES
MICROSTRUCTURE
MOLECULES
PHYSICAL RADIATION EFFECTS
POINT DEFECTS
RADIATION EFFECTS
THERMONUCLEAR REACTOR MATERIALS