The size and temperature effect on titanium Ti7 cluster in β-TiCl3 medium

Abstract

In the Kroll process, the reduction process results in the production of intermediates such as titanium trichloride (TiCl3) and titanium dichloride (TiCl2). There has been experimental work on developing a continuous reduction process using TiCl3 and TiCl2. However, more investigations still need to be done to understand these mediums and their interactions. In this paper, we will be investigating one TiCl3 polymorph as a potential medium for titanium production. We employ the DL_POLY code to understand the effect of temperature on the Ti7 cluster using a stable β-TiCl3 medium. It was observed from the total energies that the system is stable at 50 – 700 K. The diffusion coefficient results showed that the Ti7 nanocluster diffuses faster than Ti and Cl at 1300 – 2000 K.