Cluster-in-jellium model and icosahedral ordering tendencies in liquid Al alloys

TitleCluster-in-jellium model and icosahedral ordering tendencies in liquid Al alloys
Publication TypeJournal Article
Year of Publication2007
AuthorsYao YX, Wang CZ, Ho KM
Journal TitlePhysical Review B
Volume76
Pages174209
Date PublishedNov
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberISI:000251326600054
Keywordsaluminum, APPROXIMATION, density, ELECTRON-GAS, ENERGIES, metals, solids
Abstract

A jellium-passivated cluster model is developed to study the energetics of short-range ordering in supercooled liquid and glass systems. Calculations for single atoms embedded in jellium yield results in good agreement with bulk values for the cohesive energy, atomic volume, as well as angular-momentum-projected electronic density of states. The energy difference between icosahedral clusters and fcc embryos in jellium is found to correlate with the glass-forming ability of liquid Al alloys. The model will be useful for studying the short-range order tendency with minor chemical additions in metallic glass formation, without the use of large unit cell calculations.

DOI10.1103/PhysRevB.76.174209
Alternate JournalPhys. Rev. B