Lowest-energy structures of 13-atom binary clusters: Do icosahedral clusters exist in binary liquid alloys?

Abstract

Although the existence of 13-atom icosahedral clusters in one-component close-packed undercooled liquids was predicted more than half a century ago by Frank, the existence of such icosahedral clusters is less clear in liquid alloys. We study the lowest-energy structures of 13-atom A x B 13-x Lennard-Jones binary clusters using the modified space-fixed genetic algorithm and the artificial Lennard-Jones potential designed by Kob and Andersen. Curiously, the lowest-energy structures are non-icosahedral for almost all compositions. The role played by the icosahedral cluster in a binary glass is questionable. keyword: binary cluster icosahedral cluster, binary alloy, glass, undercooled liquid PACS 61.25. Mv, 61.43.Dq, 61.46.+w

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