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Introduction
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Development of Generalized KMC
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Development of Generalized KMC
Contents
Introduction
Background
Material Properties and Defect Chemistry of Ceria
Previous Computational Work on Ceria related Materials
Molecular Dynamics
Background
Migration Energy Calculations
GULP Defect Energy Calculations
Results
Kinetic Monte Carlo
Background
Original Code
Generalized KMC Code
Positional Grid
Per-Event Migration Rates
XML Input/Output
Arbitrary Local Environments
Results and Discussion
Computational Complexity
Code Verification
Potential Validation
Conclusions and Future Work
Bibliography
Aaron Oaks 2010-05-10
