About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Circular Metallurgy: Design, Technology, Application
|
| Presentation Title |
Predicting Mineral Phase Diagrams from First-Principles Modeling |
| Author(s) |
Brian Donovan, Alan C. West, Alexander Urban |
| On-Site Speaker (Planned) |
Alexander Urban |
| Abstract Scope |
Developing cleaner metallurgical processes requires establishing relationships between mineral phases and leaching products. Mineral stability is governed by coupled electronic, magnetic, and entropic effects that are challenging to characterize experimentally. Here, we present recent advances in first-principles modeling of transition-metal sulfides, which are central to critical metals such as copper and nickel. We show that empirically corrected density-functional theory enables accurate predictions of formation energies and phase equilibria across a broad range of sulfide systems, in close agreement with experiment, and finite-temperature effects are essential to reconcile zero-Kelvin predictions with observed mineralogy. Using iron sulfides as a model system, we construct temperature- and pressure-dependent phase diagrams that incorporate magnetic ordering, vibrational free energies, and configurational entropy, explaining the stability of pyrrhotite relative to troilite under geological conditions. This demonstrates predictive modeling of mineral equilibria under realistic conditions, with direct implications for sulfide leaching, separation, and refining. |
| Proceedings Inclusion? |
Undecided |
| Keywords |
Hydrometallurgy, Computational Materials Science & Engineering, Modeling and Simulation |