MATEC Web Conf.
Volume 370, 20222022 RAPDASA-RobMech-PRASA-CoSAAMI Conference - Digital Technology in Product Development - The 23rd Annual International RAPDASA Conference joined by RobMech, PRASA and CoSAAMI
|Number of page(s)||5|
|Section||Computational & Data-driven Modelling|
|Published online||01 December 2022|
The stability of three phases of TiCl3: a molecular dynamics approach
Materials Modelling Centre, School of Physical and Mineral Sciences, Department of Physics, University of Limpopo, Private bag X1106, Sovenga 0727, South Africa
* Corresponding author: andileZibu@gmail.com
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.
© The Authors, published by EDP Sciences, 2022
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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