Lowest-energy structures of 13-atom binary clusters: Do icosahedral clusters exist in binary liquid alloys?
arXiv:0705.4555 · doi:10.1016/j.jnoncrysol.2007.05.134
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 AxB13-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.
10 pages, 3 figure (conference paper of LAM12) to be published in J. Non-Crystalline Solids