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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 changes in supercooled Al2O3-Y2O3 liquids.

Martin C Wilding1, Mark Wilson, Chris J Benmore

  • 1Institute of Mathematical and Physical Sciences, Aberystwyth University, Aberystwyth SY23 3BZ, UK.

Physical Chemistry Chemical Physics : PCCP
|April 27, 2013
PubMed
Summary
This summary is machine-generated.

Structural changes in aluminum-yttrium oxides reveal a liquid-liquid phase transition during supercooling. This transition, observed around 20% Y2O3, is linked to density fluctuations and coordination changes in the liquid structure.

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Condensed Matter Physics

Background:

  • Understanding structural evolution in liquid oxides is crucial for materials processing and predicting properties.
  • Supercooling and phase transitions in complex oxide liquids remain challenging to investigate experimentally and computationally.

Purpose of the Study:

  • To investigate structural changes in Al2O3-Y2O3 liquids during supercooling.
  • To identify the composition and conditions leading to a liquid-liquid phase transition.
  • To elucidate the atomic-level mechanisms driving these structural transformations.

Main Methods:

  • High energy X-ray diffraction (HEXRD) combined with containerless aerodynamic levitation for experimental analysis.
  • Many-body molecular dynamics (MD) simulations with anion polarization effects for theoretical investigation.

Main Results:

  • Experimental evidence of a structural change in AlY20 (20% Y2O3) liquid during supercooling, indicative of a liquid-liquid phase transition.
  • MD simulations revealed changes in Al(3+) and Y(3+) coordination environments and Y(3+)-Y(3+) correlations.
  • The transition correlates with local density fluctuations and sampling of high/low density states in the energy landscape.

Conclusions:

  • The study confirms a liquid-liquid phase transition in AlY20 liquids near 20% Y2O3.
  • Structural rearrangements involving cation coordination and density fluctuations drive the phase transition.
  • Findings are consistent with thermodynamic differences between amorphous forms and provide insights into liquid oxide behavior.