(392c) Evaluation of Defect Concentrations in Crystalline Systems Via Molecular Simulation
We have developed several approaches to address this problem efficiently in molecular simulations. Each method may be most appropriate for different molecular systems and modeling goals. We evaluate defect behavior the demonstrate various cases, and show how these features affect the system properties. We also consider the behavior of point defects in relation to other types of defects, such as stacking faults.
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