Abstract Scope |
First principles or ab initio techniques provide direct access to the energetics of competing phases. I will illustrate the use of these techniques in two different context: high entropy alloys and photovoltaic materials.
I will focus first on our recent work on the understanding of phase stability in high entropy alloys pointing out at the inherent reasons for the existence of multicomponent single phase random solid solutions in certain chemistries.[1] In the second part of the talk, I will show how more advanced techniques based on cluster expansion can be used to model order disorder effects in an important photovoltaic materials: Cu2ZnSnS4 (CZTS), and provide insight into the mechanisms limiting solar cell efficiency.[2]
[1] G. Bokas, W. Chen, A. Hilhorst, P. Jacques, S. Gorsse, G. Hautier, Scripta Materialia, 202, 114000 (2021)
[2] W. Chen, D. Dahliah, G.-M. Rignanese, G. Hautier, Energy & Environmental Science, 14, 3567-3578 (2021) |