3 papers
cond-mat.mtrl-sci2026
Accelerated Prediction of Surface Stability and Particle Morphology in Ionic Crystals via Electrostatic Screening
Sourav Baiju, Payam Kaghazchi
This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method cons…
cond-mat.mtrl-sci2025
Computational Studies on O2-P2 Phase-Transition Dynamics in Layered-Oxide Sodium-Ion Cathode Materials
Konstantin Köster, Payam Kaghazchi
Sodium-ion batteries have gained much interest over the past years and especially layered oxides are highly considered as cathodes for the next generation of batteries. However, th…
cond-mat.mtrl-sci2025
Simulating charging characteristics of lithium iron phosphate by electro-ionic optimization on a quantum annealer
Tobias Binninger, Yin-Ying Ting, Konstantin Köster +4
The rapid evolution of quantum computing hardware opens up new avenues in the simulation of energy materials. Today's quantum annealers are able to tackle complex combinatorial opt…