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Diffusions_Part_3

Diffusions_Part_3 - Spatially heterogeneous mobility of...

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Spatially heterogeneous mobility of atoms. Example. Atomic mobility is much more active at the front of crystallization. D is not really a diffusion coefficient in statistical thermodynamics sense, but rather a quantity that reflects an average mobility in this material undergoing phase transformation. Can we say that D is the diffusion coefficient? Is D a useful quantity to calculate? Does it say anything about the processes that are happening during the simulation? Changes in atomic mobility during crystallization of amorphous metal. Figures by L. V. Zhigilei and A. I. Mikhailin
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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Temperature dependence of diffusion Assuming Arrhenius behavior for the jump-frequency one can extract a vacancy migration energy or an average activation energy for atomic migration in a disordered system, = T k E exp D ) T ( D B a 0
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