Influence of temperature on the stability of titanium nanocluster in TiCl₃ medium

Materials Modelling Centre, University of Limpopo, Private bag X1106, Sovenga 0727, South Africa

^* Corresponding author: andileZibu@gmail.com

Abstract

South Africa is one of the largest producers of titanium-bearing minerals in the world, accounting for 18% of rutile production and 12% of ilmenite production. However, the country has yet to establish a noticeable advantage in the production of titanium, even though the mineral is emphasised as crucial for the economy. To date, attempts are being made, both experimentally and theoretically, to enhance the production of titanium. This is guided by the reduction of TiCl₄ to form intermediates such as TiCl₃ through the Kroll process. In this study, classical molecular dynamic calculations were performed to understand the geometry of the cluster in two TiCl₃ polymorphs (α-TiC_l3 and β-TiCl₃ mediums). It was found that the cluster maintains its pentagonal bipyramid geometry at the temperature range of 50 – 2000 K for both mediums. This indicates that the cluster is stable, and geometry is preserved in the mediums. The results obtained in this study provide more insight into the growth/evolution of titanium in TiCl₃ medium for titanium production processes.