About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Multi-scale computational thermodynamics and kinetics of titanium nanocluster evolution in TiCl3 and TiCl4 |
| Author(s) |
Andile Faith Mazibuko, Hasani Chauke |
| On-Site Speaker (Planned) |
Andile Faith Mazibuko |
| Abstract Scope |
Titanium production remains energy intensive due to limited understanding of the atomistic mechanisms governing nucleation and growth in titanium chloride precursors. This study employs a multiscale computational approach combining lattice dynamics and molecular dynamics simulations to investigate the thermodynamic and kinetic behaviour of Ti7 and Ti13 nanoclusters in TiCl3 and TiCl4 between 50 K and 2000 K. Calculated self-diffusion coefficients revealed enhanced atomic transport and disorder in TiCl4, whereas TiCl3 exhibits lower diffusivity and stronger structural ordering. The Gibbs free energy and entropy analyses indicated that TiCl4 provides a more thermodynamically favourable environment for cluster evolution. Distinct non-linear diffusion regimes observed for Ti13 suggest metastable transformations and cluster-mediated nucleation mechanisms. These findings establish a direct link between precursor chemistry, atomic transport, and early-stage titanium formation, providing a predictive framework for optimising titanium extraction processes. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Titanium |