Diffusions_Part_2

Diffusions_Part_2 - Mobility of atoms and diffusion (II) d...

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Atomic paths of two atoms in amorphous and liquid systems. Figures are from molecular dynamics simulations by E. H. Brandt, J. Phys: Condens. Matter 1, 10002-10014 (1989). Two longest atomic paths for each simulation are shown. Can we use the Einstein relation to calculate the Diffusion coefficient from these atomic trajectories? d – equilibrium interatomic distance Mobility of atoms and diffusion (II)
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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Using Einstein relation. Example. Changes in atomic mobility during solidification from the melt. 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 Green-Kubo formula for diffusion coefficient An alternative way to define D in MD simulation is through Velocity Autocorrelation Function (Green-Kubo expression): For reliable calculation of D trajectories should be computed for as long as the
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Diffusions_Part_2 - Mobility of atoms and diffusion (II) d...

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