The question
What pathway does Mo actually take as it moves through the layered structure during nitridation?
Approach
I am using density functional theory and climbing-image nudged elastic band calculations to compare possible migration pathways. In particular, I am looking at sulfur vacancies and vacancy complexes to see whether the dominant process is through-plane Mo transport or Mo–W substitution at the interface.
DFT / CI-NEB
migration pathway visualization
migration pathway visualization
This project is still in progress, so I am holding off on drawing a final mechanistic conclusion until the calculations are finished.