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Related Experiment Video

Updated: Jul 16, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

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Published on: June 7, 2018

Structural study of supercooled liquid transition metals.

T H Kim1, K F Kelton

  • 1Department of Physics and the Center for Materials Innovation, Washington University, St. Louis, Missouri 63130, USA.

The Journal of Chemical Physics
|February 17, 2007
PubMed
Summary

Researchers propose local structural models for supercooled liquid transition metals (Ti, Ni, Zr) using reverse Monte Carlo analysis. Icosahedral short-range order is detected, though distorted in liquid titanium, aligning with diffraction data.

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Area of Science:

  • Condensed matter physics
  • Materials science
  • Computational chemistry

Background:

  • Understanding the atomic structure of supercooled liquids is crucial for materials science.
  • Supercooled liquid transition metals exhibit complex local ordering.
  • Previous models have limitations in describing these structures.

Purpose of the Study:

  • To develop and validate local structural models for supercooled liquid transition metals (Ti, Ni, Zr).
  • To investigate the presence and nature of short-range order in these liquids.
  • To correlate structural findings with experimental diffraction data.

Main Methods:

  • High-energy X-ray diffraction experiments on electrostatically levitated liquid metals.
  • Reverse Monte Carlo (RMC) simulations to generate structural models.
  • Analysis of bond angle distributions, Honeycutt-Andersen indices, and bond orientational order parameters.

Main Results:

  • Local structural models reveal significant icosahedral short-range order in supercooled Ni and Zr.
  • Liquid Ti exhibits a distorted icosahedral short-range order.
  • The structural findings correlate well with the experimental structure factor S(q).

Conclusions:

  • Icosahedral short-range order is a common feature in these supercooled liquid transition metals.
  • The distortion in liquid Ti's structure provides insights into its unique properties.
  • The proposed models offer a refined understanding of liquid metal structures.