UT theoretical chemistry code forum

Hi,
I am simulating the lattice deformation due to external stress. I would like to study the diffusion of any impurity in the lattice with AKMC in EON. I was wondering if I can apply external stress and run EON-akmc simultaneously.
Any help will be appreciated.

Regards,
Sanjay Manda
Ph.D. Student
IIT Bombay
India.

I wish I could say yes, but no, we have not implemented an external stress in EON. What some groups have done (for e.g. Voter's group, and specifically Blas Uberuaga) is to apply a defined strain rate where a fixed lattice constant is changed over time.

I would also want to check to see if you need an external stress, rather than simply an external strain where you can model the diffusion of an impurity in a strained material. Is there really a strong coupling between the diffusion of the impurity and the stress? If not, a fixed stress could be just fine for your simulation.

Thank you very much for your reply. For our simulations, a fixed stress will be fine.
Regards,
Sanjay