Implications of Alloy Structure with Respect to Mechanical Properties.
BATTELLE COLUMBUS LABS OHIO
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The overall goal of this program has been to develop computer algorithms that can model complex atomistic behavior in the most realistic possible way. A fundamental understanding of a few atomistic phenomena -- such as the motion of a dislocation or the breaking of a single interatomic bond at the tip of a crack -- can greatly help our understanding of the macroscopic properties of solids such as their toughness and strength. Computer simulation appears to be ideally suited for this task. Although this program has been exclusively concerned with models of dislocations and crack tips in iron, all the computer algorithms are general and can be easily adapted to study other defects in any other material for which interatomic force laws are available. This report details how the original Brookhaven GRAPE model has been successfully modified to the current complex flexible boundary model. Key papers are included in a series of appendices.
- Metallurgy and Metallography