An integrated experimental and computational study of diffusion and atomic mobility of the aluminum–magnesium system

Abstract Diffusion between Al and Mg was investigated comprehensively using both high-throughput experiments and density functional theory (DFT) calculations. Experimental diffusion coefficients in fcc Al, hcp Mg, β–Mg17Al12, γ–Mg2Al3 and e − Mg23Al30 phases were collected by combining diffusion multiples with forward-simulation analysis together with a critical review of the experimental studies in the literature. The best settings to compute the dilute (impurity) diffusion coefficients of Al and Mg using DFT were tested by comparing the computed data using various DFT settings with the critically assessed experimental diffusion coefficients in stable phases (fcc Al and hcp Mg). The optimal DFT settings were employed to calculate the dilute diffusion coefficients of Al and Mg in metastable (hypothetical) phases (hcp Al and fcc Mg) where experimental measurements were impossible. The atomic mobilities of Al and Mg in the Al–Mg binary system across the entire composition range were then reliably optimized for both the fcc and hcp phases based on the comprehensive diffusion data obtained from both experimental measurements for the stable phases and DFT calculations for the metastable phases. This study demonstrates an efficient and reliable way to develop fundamental mobility databases using integrated experimental and computational methods.