title: Ab initio molecular dynamics simulations of local structure of supercooled Ni.
abstract: 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.
authors.affiliation: Laboratoire de Theorie de la Matiere Condensee, Universite de Metz 1, bd FD Arago, 57078 Metz Cedex 3, France.
authors.forename: Noel
authors.initials: N
authors.lastname: Jakse
authors.forename: Alain
authors.initials: A
authors.lastname: Pasturel