Assessment of the potential structure and nucleation efficacy of multi-component heterogeneous substrate

Abstract

In recent years, nucleation of multi-component heterogeneous interface structures has attracted increasing attention due to their excellent grain refinement and anti-poisoning capabilities in Al-Si alloy. In this research, a general methodology was proposed to predict the surface structure and meanwhile evaluate the grain refinement efficacy of the multi-component boride nucleants based on a comprehensive experimental and theoretical study of a novel Al-Si alloy refiner, i.e., Al-3.5Nb-1V-1B. By using high-resolution electron microscopy, the (Nb, V)B2 particle with a characteristic “core-shell” surface structure was observed, attributed to V adsorption driven by interfacial energy minimization, validated by ab initio calculations. A general interfacial energy-based model was then proposed which predicts the multi-component boride substrate structure, well consistent with the experimental findings. The nucleation potency of different substrates was analyzed in atomic scale and only if the interfacial atomic vibration was considered together with the nucleation-influencing factors (i.e., the lattice mismatch and the anti Si-poisoning effect), the predicted nucleation potency order can agree well with the experimental results. A thermodynamics-kinetics combined analytic model was summarized by coupling the lattice mismatch parameter, the interfacial Si adsorption energy and the interfacial atomic vibration amplitude, which accurately evaluates the multi-component boride grain refiners for the Al-Si alloys.