4 papers
Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis
Nima Karimitari, Jacob Clary, Derek Vigil-Fowler +3
Once trained, machine-learned interatomic potentials (MLIPs) provide a fast and accurate way to study catalytic reaction pathways, but their performance strongly depends on the tra…
Role of Wadsley Defects and Cation Disorder to Enhance MoNb12O33 Diffusion
CJ Sturgill, Manish Kumar, Nima Karimitari +8
Wadsley-Roth (WR) niobates have emerged as high-rate anode materials that can combine rapid ionic diffusion with good electronic conductivity. WR compounds have been defect-enhance…
Combined Experimental and Computational Analysis of Lithium Diffusion in Isostructural Pair VNb9O25 and VTa9O25
Manish Kumar, Md Abdullah Al Muhit, CJ Sturgill +6
Wadsley-Roth crystal structures are an attractive class of materials for batteries because lithium diffusion is facilitated by the ReO3-like block structure with electron transport…
Computational screening and experimental validation of promising Wadsley-Roth Niobates
Zachary J. L. Bare, CJ Sturgill, Manish Kumar +5
The growing demand for efficient, high-capacity energy storage systems has driven extensive research into advanced materials for lithium-ion batteries. Among the various candidates…