Speaker
Description
Understanding the thermodynamic stability of TiCl3 polymorphs is only one component of improving titanium reduction processes. Transport behaviour and thermal response under reactor-relevant conditions must also be understood. In this study, classical molecular dynamics simulations were employed to evaluate the temperature-dependent heat capacity and ionic mobility of the R-3 and P3112 polymorphs at 50 – 2000 K. It was observed that both polymorphs exhibit linear heat capacity behaviour indicating that the thermal response is largely governed by lattice vibrational contributions with no pronounced structural phase transitions. Despite this, a pronounced increase in ionic diffusivity is observed at high temperatures, indicating the onset of thermally activated transport mechanisms within the lattice. The R-3 polymorph displayed enhanced thermal stability at lower temperatures, while the P3112 structure exhibits comparatively higher ionic mobility at high temperatures, suggesting structure-dependent diffusion pathways. These findings highlight how crystallographic differences influence transport behaviour in TiCl3 and may contribute toward predictive, data-driven optimisation of industrial titanium production processes.
| Apply for student award at which level: | PhD |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |