A hybrid quantum mechanics machine learning forcefield framework for accurate solute-dislocation interaction simulations

Abstract

Abstract Solute–dislocation interactions play a central role in controlling microstructural evolution and mechanical behaviour of structural materials, yet conventional atomistic modelling approaches struggle to combine the chemical accuracy with computational scalability. In the nuclear industry, these challenges become particularly acute, as experiments reveal strong correlations between solute segregation and irradiation-induced dislocation loops. However, theoretical insight remains limited because density functional theory (DFT) simulations are prohibitively expensive at relevant length scales, while traditional semi-empirical interatomic potentials lack the chemical fidelity required for predictive solute–defect calculations. Here, we introduce a hybrid quantum-mechanics/machine-learning (QM/ML) simulation framework that couples DFT with neural-network machine learning interatomic potentials (MLIPs), enabling DFT-informed atomistic dislocation simulations at reduced computational cost. We demonstrate the QM/ML framework’s capability by reproducing the experimentally observed Sn and Fe segregation to dislocation loops in Zr and investigating magnetically complex solute-dislocation interactions in steel. These results demonstrate the potential of the approach as a transferable framework for modelling irradiation-induced defect structures and benchmarking emerging MLIPs.