On-the-fly machine learning of interatomic potentials for elastic property modeling in Al–Mg–Zr solid solutions
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
- Clusters of Excellence CeTI: Centre for Tactile Internet
- RTG 2868 D³ - Data-driven Design of Resilient Metamaterials
Abstract
The development of resilient and lightweight Aluminum alloys is central to advancing structural materials for energy-efficient engineering applications. To address this challenge, in this study, we explore the elastic properties of Al–Mg–Zr solid solutions by integrating advanced machine learning (ML) techniques with quantum-mechanical (QM) atomistic simulations. For this purpose, we develop accurate and transferable machine-learned interatomic potentials (MLIPs) using two complementary approaches: (i) an on-the-fly learning scheme combined with Bayesian linear regression during ab initio molecular dynamics simulations, and (ii) the equivariant neural network architecture MACE. Both MLIPs facilitate the prediction of composition-dependent elastic properties while drastically reducing the computational cost compared to conventional QM methods. Comparison with ultrasonic measurements shows that the deviation between simulation and experiment remains within a few GPa across all Al–Mg–Zr systems investigated. These potentials also enable the systematic exploration of the Al–Mg–Zr solid solution phase space and provide insights into the elastic behavior as a function of alloying element concentration. Hence, our findings demonstrate the reliability and transferability of the parameterized on-the-fly MLIPs, making them valuable for accelerating the design of Al alloys with tailored physicomechanical properties in complex compositional spaces. While the present study focuses on homogeneous phases, it establishes a foundation for future multiscale simulations that include microstructural features such as precipitates and grain boundaries.
Details
| Original language | English |
|---|---|
| Article number | 121844 |
| Number of pages | 13 |
| Journal | Acta materialia |
| Volume | 305 |
| Publication status | Published - 15 Feb 2026 |
| Peer-reviewed | Yes |
External IDs
| ORCID | /0000-0002-6574-7848/work/222760426 |
|---|---|
| ORCID | /0009-0005-5974-3428/work/222763297 |
| ORCID | /0000-0002-7673-3142/work/222763810 |
Keywords
ASJC Scopus subject areas
Keywords
- Atomistic simulation, Elastic properties, Machine learning, Microstructure, Solid solutions