title: Local atomic structure in equilibrium and supercooled liquid Zr(75.5)Pd(24.5).
abstract: Atomic structures were obtained in equilibrium and supercooled eutectic Zr(75.5)Pd(24.5) liquids by in situ high-energy synchrotron diffraction measurements using the beamline electrostatic levitation (BESL) technique, which provides a high-vacuum, containerless, environment. Reverse Monte Carlo fits to the x-ray static structure factors, constrained using partial pair correlation functions obtained from ab initio molecular dynamics simulations, indicate the presence of medium-range order (MRO) in the form of a strong tendency for Pd-Pd (solute-solute) avoidance. This order persists over the entire temperature range studied, from 170 °C above the equilibrium liquidus temperature to 263 °C below it. Further, a quantitative analysis of the atomic structures obtained indicates a modest degree of icosahedral-like local order around Pd atoms, with the clusters showing an increased tendency for face-sharing to form more extended structures with decreasing temperature.
authors.affiliation: Department of Physics, Washington University, St. Louis, Missouri 63130, USA. nmauro@physics.wustl.edu
authors.forename: N A
authors.initials: NA
authors.lastname: Mauro
authors.forename: W
authors.initials: W
authors.lastname: Fu
authors.forename: J C
authors.initials: JC
authors.lastname: Bendert
authors.forename: Y Q
authors.initials: YQ
authors.lastname: Cheng
authors.forename: E
authors.initials: E
authors.lastname: Ma
authors.forename: K F
authors.initials: KF
authors.lastname: Kelton