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Helium Incorporation into Scandium Fluoride, a Model Negative Thermal Expansion Material.

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Scandium trifluoride exhibits negative thermal expansion and incorporates helium under pressure, forming a defect perovskite. Helium incorporation stiffens the structure and alters its phase transition behavior, impacting its quantum structural phase transition pressure.

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Area of Science:

  • Materials Science
  • Solid State Chemistry
  • Crystallography

Background:

  • Scandium trifluoride (ScF3) is a well-established negative thermal expansion (NTE) material.
  • It exhibits isotropic NTE over a broad temperature range due to transverse fluoride vibrations.
  • Framework NTE materials often undergo pressure-induced phase transitions.

Purpose of the Study:

  • To investigate the high-pressure behavior of Scandium trifluoride in helium.
  • To understand the formation and impact of helium incorporation into the ScF3 structure.
  • To characterize the pressure-induced phase transitions and their dependence on helium presence.

Main Methods:

  • High-pressure X-ray diffraction
  • Gas (helium) uptake and release measurements
  • High-pressure neutron diffraction

Main Results:

  • Helium insertion into ScF3 occurs above ~200 K, forming a defect perovskite (He_xScF3).
  • Helium incorporation stiffens the ScF3 structure and modifies its phase transition pressures.
  • The cubic to rhombohedral structural phase transition shifts to ~0.2 GPa at 0 K in the presence of helium.

Conclusions:

  • ScF3 can incorporate helium under pressure, forming a novel defect perovskite structure.
  • Helium incorporation significantly influences the structural stability and phase transition behavior of ScF3.
  • This finding opens new avenues for tuning the properties of NTE materials through gas incorporation.