Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 120, Issue 13, Pages 6124-6127Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1651054
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We report results of first-principles molecular dynamics simulations for stable and undercooled nickel liquids. The calculated structure factors as a function of temperature are discussed with respect to recent experimental measurements. In addition, structural analysis using bonding orientational order and three-dimensional pair analysis techniques have been performed in detail and the effect of undercooling on the microstructure has been analyzed. More particularly, we show the importance of fivefold symmetry local structures. (C) 2004 American Institute of Physics.
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