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Title: 33alloy: comparison between experiment and simulation

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.
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Publication Date:
OSTI Identifier:
Report Number(s):
IS-J 8372
Journal ID: ISSN 1478-6435
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Philosophical Magazine (2003, Print); Journal Volume: 94; Journal Issue: 17
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
36 MATERIALS SCIENCE liquid metals, molecular dynamic simulations, X-ray diffraction