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Determination of Crystal Structures01:29

Determination of Crystal Structures

In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...

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Data-Driven Discovery of Composition-Structure-Property Relationship in Novel Wave-Transparent High-Entropy Rare

Shuping Wen1, Zhilin Tian1, Yuhong Du1

  • 1School of Materials, Shenzhen Campus of Sun Yat-sen University, Shenzhen 518107, China.

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Summary

High-entropy rare earth disilicates offer excellent wave transparency and thermal insulation for hypersonic vehicles. Sc incorporation significantly reduces dielectric and thermal properties, enabling advanced material design.

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Area of Science:

  • Materials Science
  • Ceramics
  • High-Entropy Alloys

Background:

  • Hypersonic vehicles require advanced materials with exceptional wave transparency and thermal insulation.
  • Rare earth disilicates (RE₂Si₂O₇) show promise but face challenges due to their complex chemistry and polymorphism.
  • Precise property modulation in these materials is difficult to achieve.

Purpose of the Study:

  • To investigate the composition-structure-property relationship of high-entropy rare earth disilicates.
  • To develop a data-driven strategy for designing materials with tailored wave transparency and thermal insulation.
  • To explore the impact of scandium (Sc) incorporation on material properties.

Main Methods:

  • Integrated high-throughput experimental and machine learning approach.
  • Systematic investigation of high-entropy RE₂Si₂O₇ composition space.
  • Analysis of the influence of average RE³⁺ ionic radius and Sc incorporation on phase and properties.

Main Results:

  • Average RE³⁺ ionic radius was identified as the key factor determining the phase boundary.
  • Scandium incorporation effectively reduced both dielectric constant and thermal conductivity.
  • A novel high-entropy ceramic, (Ho₁/₅Tm₁/₅Yb₁/₅Lu₁/₅Sc₁/₅)₂Si₂O₇, was designed with a low dielectric constant (ε = 5.4) and low thermal conductivity (κ = 1.3 W·m⁻¹·K⁻¹).

Conclusions:

  • The developed machine learning model accurately predicts properties and guides material design.
  • This data-driven strategy offers a new pathway for rationally designing advanced high-entropy wave-transparent materials.
  • The findings are crucial for developing materials capable of withstanding extreme environments in hypersonic applications.