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Interatomic potential parameters for Li-Cl-Ti interaction

Mazibuko, A F, Chauke, H R, Ngoepe, P E and Catlow, C R A 2018. Interatomic potential parameters for Li-Cl-Ti interaction. IOP Conference Series: Materials Science and Engineering 430 , 012016. 10.1088/1757-899X/430/1/012016

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Abstract

Alkali metals and alkali earth metals can be used as reducing agents of titanium halide in titanium production. Despite South Africa’s position as being the major raw titanium material producer, titanium production is low and expensive as a direct consequence of the outmoded technology that is used in its extraction from raw materials such as the Kroll process. In this study, computational modelling techniques were employed to simulate the conditions for LiCl that will be suitable for generating a large quantity of metallic titanium in pure and powder form. We used a combination of density functional theory and molecular dynamics, employing FHI-aims, DL_POLY and GULP to characterize LiCl in a solid and molten form. The derived potentials reproduced the LiCl structure to within 1% in agreement with experimental data. More importantly, the melting temperature was deduced from the diffusion coefficient as 800 K which is closer to the experimental melting point of 878 K. Furthermore, the interaction of Ti-Li, Ti-Cl and Li-Cl-Ti were tested and gave reasonable results to set an environment for titanium clusters. The new pair potentials were deduced as Ti-Cl: De=0.400 a0= 1.279 r0=2.680 and Ti-Li: De =0.730 a0=1.717 r0=2.000. The findings of this work will contribute towards the development of alternative ways of titanium production in a continuous and less expensive processes.

Item Type: Article
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Publisher: IOP Publishing: Conference Series / IOP Publishing
ISSN: 1757-8981
Date of First Compliant Deposit: 13 November 2018
Date of Acceptance: 4 October 2018
Last Modified: 14 Nov 2018 16:15
URI: http://orca-mwe.cf.ac.uk/id/eprint/116710

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