Hello,
I should simulate the diffusion of hydrogen in an alloy coated with a metal oxide. There is no potential available that links all the alloy elements, H and the coating elements. However, I noticed there are all the binary potentials of each element with one another of the model I should build. Is there a way for building multi-element models combining all the binary potentials? Or is it better to go with lj/cut pairstyle?
Thank you very much.
Cheers,
Stefano
this is a tough problem for multiple reasons. i am not aware of any potential style that can handle metal alloy, metal oxide and hydrogen equally well at the same time. you need to look into the literature to see if something exists and then if that can be realized with LAMMPS. my guess is that you’ll have to use some semi-empirical or ab initio model to get meaningful results.
axel.
Hi
May be visiting Susan Sinnot webpage and recent references on COMB3 family (included in Lammmps) developments, can give help.
Best
this is a tough problem for multiple reasons. i am not aware of any potential style that can handle metal alloy, metal oxide and hydrogen equally well at the same time. you need to look into the literature to see if something exists and then if that can be realized with LAMMPS. my guess is that you’ll have to use some semi-empirical or ab initio model to get meaningful results.
axel.