Chromium Diffusion into Nickel Surface
Brody Quebedeaux
Department of Chemistry, University of Tennessee
This page shows a simulation of chromium diffusion into nickel. This was done with the support of LAMMPS.
The ability to simulate diffusion processes is a point that Molecular Dynamics continues to struggle with. This is why the employment of less physical techniques such as Monte Carlo methods are so important to this field. This project works to show the diffusion profile for chromium atoms in a nickel surface using Monte Carlo and Molecular Dynamics techniques. The motivation for this work comes from Lawson's for on Kinetic Monte Carlo[1] and the first project from this class. Building on the first project, this work employs regions into the simulation box in order to simulate a cutoff for the Monte Carlo, leading to a much more robust diffusion profile in the end. The results show that as the region size increases the profile trends toward the profile developed from the diffusion equation, which produces the diffusion in an ideal world. This comparison allows us to see the validity of the simulation box. 1
Interactive Structures
Color Legend:
- Nickel = white
- Chromium = blue
References
Jacob P. Tavenner, Mikhail I. Mendelev, John W. Lawson, Molecular dynamics based kinetic Monte Carlo simulation for accelerated diffusion, Computational Materials Science, Volume 218, 2023, 111929, ISSN 0927-0256, doi:
posted: May 2024.
updated: May 2024.