Cluster Expansion for Al-Mg Alloys With CLEASE

David Kleiven,1 Jin Hyun Chang,2 and Jaakko Akola1
1Norwegian University Of Science and Technology, Norway
2Technical University of Denmark, Denmark

Cluster Expansion (CE) has emerged as a valuable tool within the computational materials community. CE is essentially an effective energy model, that is trained by density functional theory calculations. By connecting the CE model to a Monte Carlo sampler, configurational thermodynamic properties can be calculated. Furthermore, this enables the construction of phase diagrams of new materials which is of high technological importance. Here, we show a collection of results obtained for aluminium alloys. Throughout this work, we used the CLEASE framework for the CE calculations.