3 papers
cond-mat.mtrl-sci2026
Kinetic Cellular Model of Corrosion
Orkan Sezer, Andrew Horsfield
Aqueous corrosion of metals involves multiple interconnected processes. Thus, computer simulation of corrosion as a whole needs to be able to describe the individual processes and…
cond-mat.mtrl-sci2026
A Hybrid Quantum Mechanics Machine Learning Forcefield (QM/ML) Framework for Accurate Solute-Dislocation Interaction Simulations
Junting Zhang, Colleen Reynolds, Ryan S. Stroud +4
Solute-dislocation interactions play a central role in controlling microstructural evolution and mechanical behaviour of structural materials, yet conventional atomistic modelling…
cond-mat.mtrl-sci2026
A Combined Tight Binding with Machine Learning Potential Model for Magnesium Compounds
Jiwen Yu, Arash A. Mostofi, Andrew Horsfield
We present a model for magnesium-based systems that combines density functional tight binding (DFTB) with MACE, a machine learning interatomic potential (DFTB+MACE). In this model,…