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Multifidelity Machine Learning Interatomic Potentials for Charged Point Defects

Xinwei Wang, Irea Mosquera-Lois, and Aron Walsh

PRX Energy 5, 043001 (2026) - Published 8 October, 2026

Machine-learning interatomic potentials with global charge embeddings and multifidelity training predict the ground-state structures and thermodynamics of charged defects in the solar absorber Sb2Se3 with hybrid-DFT accuracy.

Investigations of Fe−MAl2O4 (M=Ca,Mg,Sr,Ba) Catalysts for Catalytic Decomposition of Methane

Samuel B. Portillo, Joshua Sellers, and Fanxing Li

PRX Energy 5, 043002 (2026) - Published 13 October, 2026

Synthesizing iron catalysts on an alumina support via simple ball-milling enables effective methane decomposition into hydrogen and graphitic carbon.

Non-Arrhenius Lithium Diffusion With Temperature-Independent Haven Ratio in Garnet-Type Li6.5La3Zr1.5Ta0.5O12 Single Crystals

Kaori Sugii, Gen Hasegawa, Kunimitsu Kataoka, Kenjiro Hashi, Junji Akimoto, Kazunori Takada, and Naoaki Kuwata

PRX Energy 5, 043003 (2026) - Published 21 October, 2026

By exploring lithium-ion diffusion in a garnet-type oxide across a wide temperature range, this work offers insight into the ion conduction mechanism in these solid-state electrolytes.

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