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cond-mat.mtrl-sci2024
Targeting the partition function of chemically disordered materials with a generative approach based on inverse variational autoencoders
Maciej J. Karcz, Luca Messina, Eiji Kawasaki +1
Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo…
cond-mat.mtrl-sci2022★ 1 cited
Effect of cationic chemical disorder on defect formation energies in uranium-plutonium mixed oxides
Didier Bathellier, Luca Messina, Michel Freyss +5
At the atomic scale, uranium-plutonium mixed oxides (U,Pu)O_2 are characterized by cationic chemical disorder, which entails that U and Pu cations are randomly distributed on the c…