Messages

1

General Questions and Answers / Re: Question about modeling diffusion

« 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.

2

General Questions and Answers / Question about modeling diffusion

« 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