QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: lx231818826 on April 12, 2017, 10:50

Title: Question about modeling diffusion
Post by: lx231818826 on April 12, 2017, 10:50

Hi All

I'm anew user of ATK-VNL. I'm interested in simulating the diffusion processes and I've read some relative tutorials of  diffusion on QuantumWise website. They are all very instructive.

Currently I'm working on a project to study the diffusion coefficient of different elements, such as Y, La and Hf, within different types of Al2O3 grain boundaries. This is a more complex system, but I believe VNL could handle such a problem. I think different types of bonding withat different potentials should be implemented. So, can anybody give me some advice on how to modify, or create a desired force field file which contains different potentials?

Any form of reply is appreciated.


-Xiao Lu

Title: Re: Question about modeling diffusion
Post by: Petr Khomyakov on April 12, 2017, 17:42

You may have a look at the following tutorial http://docs.quantumwise.com/tutorials/combining_potentials/combining_potentials.html. I would like to notice that developing a reliable classical potential parameter set can be a study on its own that may take really a lot of time. So, it might be an idea to first look for a parameter set for your system of interest in the literature. 

Title: Re: Question about modeling diffusion
Post by: lx231818826 on April 13, 2017, 10:05

Thanks Petr for the advice. This tutorial is really helpful. Also I'm looking for potentials that was already established in the literature for such or similar system.