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

Zhong, Wei; Hooshmand, Mohammad Shahriar; Ghazisaeidi, Maryam; Windl, Wolfgang; Zhao, Ji-Cheng

doi:10.1016/j.actamat.2019.12.054

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

Journal Article · 05 January 2020 · Acta Materialia

DOI: https://doi.org/10.1016/j.actamat.2019.12.054 · OSTI ID:1799216

Zhong, Wei ^[1];

^[2]; Ghazisaeidi, Maryam ^[2];

^[2];

^[2]

The Ohio State University, Columbus, OH (United States); OSTI
The Ohio State University, Columbus, OH (United States)

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 ε-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. Here this study demonstrates an efficient and reliable way to develop fundamental mobility databases using integrated experimental and computational methods.

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Research Organization:: The Ohio State University, Columbus, OH (United States)

Sponsoring Organization:: USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: EE0006450; SC0012481

OSTI ID:: 1799216

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Journal Issue: C Vol. 189; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
DFT
atomic mobility
density functional theory
diffusion coefficients
diffusion multiples
magnesium alloys

Data for: An integrated experimental and computational study of diffusion and atomic mobility of the aluminum-magnesium system Zhao, Ji-Cheng https://doi.org/10.17632/3m6ch56398 The current record is supplemented by this dataset	dataset	January 2020
Data for: An integrated experimental and computational study of diffusion and atomic mobility of the aluminum-magnesium system Zhao, Ji-Cheng https://doi.org/10.17632/3m6ch56398.1 The current record is supplemented by this dataset	dataset	January 2020

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

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