New Thermodynamic Interatomic Potentials Predict Crystal Phase Stability
A new computational model, known as the thermodynamic interatomic potential (TIP), has been developed by researchers, advancing interatomic potentials from static energy to a Gibbs free energy framework that is thermodynamically consistent. This model enhances the ability to predict solid-state phase stability, which has typically depended on ground-state energies due to the high computational demands of ensemble averages. Utilizing the universal potential UMA, the TIP model is trained on free energies ranging from quasi-harmonic to molecular dynamics accuracy and is calibrated against higher-resolution data or experiments. It can determine a crystal's equation of state and identify phase transitions among competing branches, including dynamically stabilized phases. The findings are documented in an arXiv paper (arXiv:2608.14502) submitted for publication, potentially expediting computational materials discovery through precise free energy calculations.
Key facts
- TIP extends interatomic potentials to a thermodynamically consistent Gibbs free energy model.
- Implemented using the universal potential UMA.
- Trained on free energies from quasi-harmonic to molecular dynamics fidelity.
- Calibrated to higher-resolution calculations or experiment.
- Returns equation of state and locates phase transitions from a single evaluation.
- Fine-tuning extends to alloy solubility limits and miscibility gaps.
- Paper available on arXiv with identifier 2608.14502.
- Aims to improve computational materials discovery by enabling free energy calculations.
Entities
Institutions
- arXiv