Calculating diffusivity: Difference between revisions
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== Theoretical background == |
== Theoretical background == |
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We can assume the motion of each individual atom follows the random walk model. Thus we can find the following relation between the mean square displacement (MSD) <math> \sigma < |
We can assume the motion of each individual atom follows the random walk model. Thus we can find the following relation between the mean square displacement (MSD) <math> \sigma </math> and the diffusivity D. |
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<math> \sigma = 6Dt< |
<math> \sigma = 6Dt</math> |
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Revision as of 07:56, 17 September 2015
Diffusivity calculation in MD++
Yanming Wang
Sep 2015
This tutorial describes how to compute diffusivity in MD++ based on the random walk model. Here as an example, we will provide MD++ Tcl and Matlab scripts for calculating Si and Au diffusivities in a Au-Si binary liquid alloy system.
Theoretical background
We can assume the motion of each individual atom follows the random walk model. Thus we can find the following relation between the mean square displacement (MSD) and the diffusivity D.
