Free energy of (CoxMn1-x)3O4 mixed phases from machine-learning-enhanced ab initio calculations
Suzanne K. Wallace,
Anton S. Bochkarev,
Ambroise van Roekeghem
et al.
Abstract:CoxMn1−x)3O4 is a promising candidate material for solar thermochemical energy storage. A high-temperature model for this system would provide a valuable tool for evaluating its potential. However, predicting phase diagrams of complex systems with ab initio calculations is challenging due to the varied sources affecting the free energy, and with the prohibitive amount of configurations needed in the configurational entropy calculation. In this work, we compare three different machine learning (ML) approaches f… Show more
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