# Multiscale Modeling of Vacancy-Cluster Interactions and Solute Clustering Kinetics in Multicomponent Alloys Source: [Multiscale Modeling of Vacancy-Cluster Interactions and Solute Clustering Kinetics in Multicomponent Alloys]() Collection index: [llms.txt]() Data updated: 2025-12-03T05:01:29.481Z Authors: Zhucong Xi, Louis G. Hector Jr., Amit Misra, Liang Qi Published: 2025-07-04T07:53:27.000Z ## Abstract Prediction of solute clustering kinetics in aged multicomponent alloys requires a quantitative understanding of complex vacancy-cluster interactions across multiple scales. Here, we develop an integrated computational framework combining on-lattice kinetic Monte Carlo (KMC) simulations, absorbing Markov chain models, and mesoscale cluster dynamics (CD) to investigate these interactions in Al-Mg-Zn alloys. The Markov chain model yields vacancy escape times from solute clusters and identifies a two-stage behavior of the vacancy-cluster binding energy. These binding energies are used to estimate residual vacancy concentrations in the Al matrix after quenching, which serve as critical inputs to CD simulations to predict long-term cluster evolution kinetics during natural aging. Our results quantitatively demonstrate the significant impact of quench rate on natural aging kinetics. Results provide insights to guide alloy chemistry, quench rates, and aging time at finite temperature to control the evolution of solute clusters and eventual precipitates in aged multicomponent alloys. ## Recorded benchmark results A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage. ## Original sources and implementation [Original paper]() [PDF]()