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Tuneable local order in thermoelectric crystals.

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Disordered crystals exhibit unique properties due to local structural variations. Synthesis methods control this local order, offering a new way to tune thermoelectric materials like niobium cobalt antimonide (Nb1-CoSb).

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diffuse scatteringhidden phaseslocal orderthermoelectrics

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Area of Science:

  • Solid-state chemistry and materials science
  • Crystallography and structural analysis
  • Thermoelectric materials research

Background:

  • Crystalline solids typically possess periodic structures, but some exhibit local deviations from average periodicity.
  • These disordered crystals possess unique properties stemming from both collective and localized atomic behaviors.
  • Distinguishing between different local orderings with identical average structures is challenging for conventional methods like Bragg diffraction.

Purpose of the Study:

  • To investigate the local atomic order in thermoelectric half-Heusler niobium cobalt antimonide (Nb1-CoSb).
  • To understand how synthesis methods influence local ordering and the resulting thermoelectric properties.
  • To explore the potential for tuning material properties through control of local crystal structure.

Main Methods:

  • High-quality single-crystal X-ray diffuse scattering was employed to probe local structural arrangements.
  • Analysis of vacancy distribution using a vacancy repulsion model.
  • Determination of crystal composition and its relation to nominal sample composition.

Main Results:

  • Observed distinct local orderings within the Nb1-CoSb crystal structure.
  • Demonstrated that vacancy distribution follows a vacancy repulsion model.
  • Found crystal composition consistently near x = 1/6, regardless of nominal composition.
  • Established that synthesis method critically controls local order and thermoelectric performance.

Conclusions:

  • Local structural order significantly impacts the properties of disordered crystals like Nb1-CoSb.
  • Synthesis-dependent control over local order provides a novel pathway for optimizing thermoelectric materials.
  • This research opens a new frontier for tuning material properties by manipulating local atomic arrangements.