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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Monatomic glass formation through competing order balance.

Yuan-Chao Hu1, J T Zhai2, Le-Hua Liu3

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Differences in crystallization rates between Tantalum (Ta) and Zirconium (Zr) stem from competing ordering effects. Stronger ordering in Ta hinders crystallization, unlike Zr, impacting glass-forming ability.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Phase transformations in single-element systems are fundamental but not fully understood.
  • Transition metals like Tantalum (Ta) and Zirconium (Zr) typically form body-centered cubic crystals upon cooling.

Purpose of the Study:

  • Investigate the significant difference in crystallization rates between Ta and Zr.
  • Elucidate the role of ordering effects and interfacial energy in controlling phase transformations.

Main Methods:

  • Large-scale computer simulations were employed to model the crystallization process.
  • Analysis focused on thermodynamic factors, specifically interfacial energy reduction via preordering.

Main Results:

  • Ta exhibits stronger competing ordering effects (quasi-crystallization) than Zr, leading to slower crystallization.
  • Zr shows ultrafast crystallization due to a lack of competing ordering effects.
  • Interfacial energy reduction through preordering is identified as a key kinetic driver.

Conclusions:

  • Competing ordering effects, particularly hierarchical icosahedral ordering in Ta, significantly influence crystallization kinetics.
  • These findings explain the differing glass-forming abilities of Ta and Zr and the experimental synthesis of glassy Ta.
  • The study provides fundamental insights into the formation mechanisms of glasses, crystals, and quasi-crystals.