Session L27: Glassy Systems

2:30 PM–5:06 PM, Tuesday, March 6, 2007

Chair: Dimitrios Papaconstantopoulos, George Mason University

Abstract ID: BAPS.2007.MAR.L27.6

Abstract: L27.00006 : Enhanced Icosahedral Order in Supercooled Liquid Iron

3:30 PM–3:42 PM

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Authors:

P. Ganesh
(Carnegie Mellon University)

Mike Widom
(Carnegie Mellon University)

As part of a study of metallic glass-forming ability, we perform first-principles molecular dynamics simulations of supercooled liquid Iron. Analyzing the results according to the icosahedral order parameter $\hat {W}_6$, we find that Iron exhibits enhanced icosahedral order compared with supercooled Copper and compared with dense random packing. Voronoi analysis confirms the enhanced order is in the form of 13-atom icosahedral clusters as well as characteristic Frank-Kasper type disclinated icosahedra. Upon further cooling the sample crystallizes to a BCC lattice, with the icosahedra clustering to form a novel point defect.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2007.MAR.L27.6