High oxygen contents embrittle the refractory metals and their alloys, causing significantly reduced tensile ductility and fracture toughness. Reactive refractory metals such as M=Ti, Nb and Zr have a strong chemical affinity to oxygen, making it very challenging to produce high-purity metal powders of these elements with extremely low oxygen content. This project aims to optimize low-cost manufacturing routes to produce ultralow-oxygen reactive metal powders using hydrogen-assisted magnesiothermic reduction. High performance computing (HPC) such as density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulations calculations will be performed at National Energy Technology Laboratory (NETL)’s Joule 3 supercomputer to predict the oxygen solubility in Ti, Nb and Zr powder as a function of hydrogen pressure and temperature in presence of reducing agent Mg. Guided by validated HPC prediction, key deoxygenation parameters will be optimized to achieve ultralow oxygen content ≤0.1 wt.%. An industrial collaborator will perform the experimental validation.
