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NiTi2, a New Liquid Glass.

Robert F Tournier1, Michael I Ojovan2

  • 1UPR 3228 Centre National de la Recherche Scientifique, Laboratoire National des Champs Magnétiques Intenses, European Magnetic Field Laboratory, Institut National des Sciences Appliquées de Toulouse, Université Grenoble Alpes, F-31400 Toulouse, France.

Materials (Basel, Switzerland)
|October 28, 2023
PubMed
Summary
This summary is machine-generated.

This study reveals a new thermodynamic phase (configurons) formed during liquid-liquid transitions in materials like NiTi2. This phase exhibits a memory effect, influencing future transitions and material properties.

Keywords:
configuronsglassliquid glassmolecular dynamic simulationsphase transitions

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Area of Science:

  • Materials Science
  • Thermodynamics
  • Computational Chemistry

Background:

  • Liquid-liquid transitions are often preceded by exothermic events and followed by endothermic transitions above melting temperatures.
  • These transitions are linked to glass formation and can involve crystallization, predicted by nonclassical nucleation theories.

Purpose of the Study:

  • To investigate the thermodynamic nature of liquid-liquid transitions and the formation of a novel phase.
  • To explore the role of broken bonds (configurons) and percolation thresholds in these transitions.
  • To demonstrate the reversible nature of these transitions using molecular dynamics simulations.

Main Methods:

  • Utilized molecular dynamics simulations to study NiTi2 under high pressure (1000 GPa) and varying temperatures (300-1000 K).
  • Induce reversible first-order phase transitions by manipulating temperature and pressure.
  • Analyzed the formation of a new thermodynamic phase (configurons) and its properties.

Main Results:

  • Identified a new thermodynamic phase composed of 'configurons' (broken bonds) formed at Tx, with constant enthalpy up to Tn+.
  • Observed a liquid glass fraction (Δε) that persists up to Tn+.
  • Demonstrated a reversible first-order transition in NiTi2, with a memory effect observed upon cooling, showing liquid glass presence (Δε = 0.22335) and predicted Tn+ = 2120 K for Tm = 1257 K.

Conclusions:

  • The study establishes the existence and characteristics of a new thermodynamic phase (configurons) related to liquid-liquid transitions.
  • The findings highlight the role of percolation and broken bonds in driving these transitions.
  • The memory effect observed in NiTi2 underscores the complex thermodynamic behavior of materials under extreme conditions.