About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Melt Processing, Casting and Recycling
|
| Presentation Title |
DFT-Informed Thermodynamic Modeling of Al-B With DSC and LIBS-Based Liquidus Validation for Boron Treatment of Aluminum Alloys |
| Author(s) |
Juan-Ricardo Castillo-Sánchez, Antonio Vázquez Prudencio, Paul Lafaye, Kristján Leossón, Jean-Philippe Harvey, Georges Salloum-Abou-Jaoude |
| On-Site Speaker (Planned) |
Juan-Ricardo Castillo-Sánchez |
| Abstract Scope |
Boron treatment of aluminum alloys removes peritectic impurities (e.g., Ti, Zr and V) by forming stable borides in the melt, commonly achieved through the addition of Al-B master alloys. Hence, accurate thermodynamic modelling of Al-rich regions is essential for developing impurity control strategies. Although phase stability data of the Al-B-Ti system is available in commercial thermochemical packages, recent liquid composition monitoring via Laser-Induced Breakdown Spectroscopy (LIBS) revealed discrepancies with thermodynamic databases. In this work, the binary Al-B system and the Al-rich corner of the Al-B-Ti system are assessed via the CALculation of PHAse Diagrams (CALPHAD) method. The Compound Energy Formalism (CEF) is used to describe the solid phases, while the Modified Quasichemical Model (MQM) is employed for the liquid phase. In addition to literature data, the formation enthalpies and heat capacities of key intermetallic compounds are estimated using Density Functional Theory (DFT) calculations. Al-rich Liquidus projections for binary and ternary systems are experimentally validated using Differential Scanning Calorimetry (DSC) and LIBS. Finally, the precipitates formed during LIBS experiments are characterized by Energy-Dispersive Spectroscopy (EDS) and X-Ray Diffraction (XRD). The combined computational and experimental results are used to refine and improve the thermodynamic descriptions of the systems. |
| Proceedings Inclusion? |
Planned: Light Metals |
| Keywords |
Aluminum, Modeling and Simulation, Recycling and Secondary Recovery |