Innovative thermal process for high-purity group IV metal synthesis: Insights via DFT and MD simulations.

The synthesis of group IV transition metals (TMs) such as Ti, Zr, and Hf from their respective oxides (TMO 2) poses significant challenges with current methods. There is an urgent need for an environmentally friendly and versatile approach to establish sustainable, efficient, and adaptable TM synthesis technology from TMO 2. In this study, the LN process (Lee-Nersisyan), a novel and straightforward approach that employs CaMg 2 as the reductant for TMO 2 powders is introduced. This innovative strategy involves the thermal processing of TMO 2 + k CaMg 2 mixtures (with k values ranging from 2 to 5 moles) in an argon atmosphere at temperatures between 800 and 1200 °C. The process yields high-purity TM powder with particle sizes in the range of 5–25 μm and oxygen content of less than 0.2 wt%. We apply density-functional theory (DFT) to elucidate the interaction energies and equilibrium interatomic distances between Ti-Ca, Ti-Mg, Ca-Mg, Mg-Mg, Ca-Ca, and Ti-Ti metallic pairs. Additionally, we discuss the growth behavior of TM particles through molecular dynamics simulation (MD) employing LAMMPS. Our LN process represents a promising solution for efficient and sustainable TM synthesis from TMO 2. • An innovative method for producing TM (Ti, Zr, Hf) powders from oxides is presented. • Utilizing CaMg 2 as reductant results TM particles with 0.2 wt% of oxygen is obtained. • Calciothermic reduction of TMO 2 is found to be the primary driving force of reaction. • The interaction energies and interatomic distances of M-M pairs are calculated by DFT. • TM particles sintering and growth behavior based on MD simulation is highlighted. [ABSTRACT FROM AUTHOR]