Structural study of supercooled liquid transition metals

J Chem Phys. 2007 Feb 7;126(5):054513. doi: 10.1063/1.2431173.

Abstract

Local structural models for supercooled liquid transition metals (Ti, Ni, and Zr) are proposed based on a reverse Monte Carlo analysis of high-energy x-ray diffraction data taken from the electrostatically levitated liquids. The resulting structures are characterized by their bond angle distributions, Honeycutt and Andersen indices [J. Phys. Chem. 91, 4950 (1987)], and bond orientational order parameters. All analyses suggest that an icosahedral short-range order is present in these supercooled liquids, but it is distorted in liquid Ti. These results are in agreement with the observed evolution of the high-q shoulder on the second peak in the structure factor S(q) and with an earlier analysis based on a local cluster model.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Cluster Analysis
  • Cold Temperature
  • Kinetics
  • Monte Carlo Method*
  • Nickel / chemistry
  • Static Electricity
  • Titanium / chemistry
  • Transition Elements / chemistry*
  • X-Ray Diffraction
  • Zirconium

Substances

  • Transition Elements
  • Nickel
  • Zirconium
  • Titanium