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Structure of liquid Al and Al67Mg33 alloy: comparison between experiment and simulation

TitleStructure of liquid Al and Al67Mg33 alloy: comparison between experiment and simulation
Publication TypeJournal Article
Year of Publication2014
AuthorsKramer, MJ, Mendelev, MI, Asta, M
JournalPhilosophical Magazine
Volume94
Pagination1876-1892
Date Published04
Type of ArticleArticle
ISBN Number1478-6435
Accession NumberWOS:000337605100002
Keywordsaluminum, augmented-wave method, diffraction, distributions, electron-gas, energy calculations, interatomic potentials appropriate, liquid metals, metals, molecular dynamic simulations, molecular-dynamics, universal scaling law, X-ray diffraction
Abstract

We report data on the structure of liquid Al and an Al67Mg33 alloy obtained from state-of-the-art X-ray diffraction experiments and ab initio molecular dynamics (AIMD) simulations. To facilitate a direct comparison between these data, we develop a method to elongate the AIMD pair correlation function in order to obtain reliable AIMD structure factors. The comparison reveals an appreciable level of discrepancy between experimental and AIMD liquid structures, with the latter being consistently more ordered than the former at the same temperature. The discrepancy noted in this study is estimated to have significant implications for simulation-based calculations of liquid transport properties and solid-liquid interface kinetic properties.

DOI10.1080/14786435.2014.886786
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Structures and Dynamics