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FIRE‐GNN: Force‐Informed, Relaxed Equivariance Graph Neural Network for Rapid and Accurate Prediction of Surface Properties

open access: yesAdvanced Intelligent Discovery, EarlyView.
This study introduces FIRE‐GNN, a force‐informed, relaxed equivariant graph neural network for predicting surface work functions and cleavage energies from slab structures. By incorporating surface‐normal symmetry breaking and machine learning interatomic potential‐derived force information, the approach achieves state‐of‐the‐art accuracy and enables ...
Circe Hsu   +5 more
wiley   +1 more source

Reactivity and Controlled Redox Reactions of Salt-like Intermetallic Compounds in Imidazolium-Based Ionic Liquids. [PDF]

open access: yesChemistryOpen, 2021
Feng XJ   +8 more
europepmc   +1 more source

Microstructural Considerations on the Magnetostriction Enhancement in Dy Doped Fe81Al19 Alloys

open access: yesAdvanced Physics Research, EarlyView.
Dy additions induce significant microstructural modifications in Fe–Al alloys, evolving from Dy‐rich agglomerates to columnar grains that promote preferential orientation, particularly along the (200) plane. These changes reduce microstrains and modify crystallite shape, leading to enhanced magnetostriction.
Jesús S. Uribe‐Chavira   +7 more
wiley   +1 more source

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