The stability of three phases of TiCl3: a molecular dynamics approach

Abstract

Titanium is produced commercially by the Kroll process, which involves the magnesiothermic reduction of titanium tetrachloride (TiCl4). However, this is not suitable for developing a continuous reduction process. Recently, there have been attempts to develop a new continuous titanium production process by magnesiothermic reduction of other subchlorides such as titanium trichloride. In this study, the DL_POLY code was employed to investigate the influence of temperature on TiCl3 (α, β, γ). We found that the γ-phase is ordered, and all phases are spontaneous at 50 – 2000 K. The order of stability is β > α > γ, in agreement with other reported work. These findings suggest that TiCl3 might be used as a potential medium in the titanium production process.