Fig. 11.
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Comparison of vacancy diffusion and system energetics from 50 KMC simulations (∼2000 steps each) using the harmonic Transition State Theory (hTST) prefactor (orange) and 50 KMC simulations (∼2000 steps each) using a constant prefactor (blue). (top) Mean square displacement of a single vacancy. (bottom) Evolution of the system’s total energy [48].
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