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Visualizing defect energetics.

Shashwat Anand1, James P Male, Chris Wolverton

  • 1Department of Materials Science and Engineering, Northwestern University, Evanston, USA. sanand@lbl.gov.

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|November 30, 2021
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Summary
This summary is machine-generated.

Understanding defect energetics is key for controlling material properties. This study visualizes defect formation enthalpy using convex hull diagrams, linking it to compound stability for easier defect engineering.

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Computational Materials Science

Background:

  • Defect energetics govern thermal, electrical, and ionic transport in crystalline materials.
  • Controlling material properties via defect engineering requires understanding defect and compound stability.
  • Compound stability is commonly assessed using formation enthalpy (ΔHf) versus composition convex hull diagrams.

Purpose of the Study:

  • To re-express defect formation enthalpy (ΔHdef) using compound formation enthalpy and defective structure energetics.
  • To develop a simplified visualization for defect formation enthalpy.
  • To link defect energetics directly to compositional phase stability for defect engineering.

Main Methods:

  • Rewriting the expression for defect formation enthalpy (ΔHdef).
  • Utilizing convex hull diagrams to visualize ΔHdef as intercepts.
  • Plotting formation enthalpies of compounds and their defects together.

Main Results:

  • Defect formation enthalpy (ΔHdef) can be visualized as intercepts on a two-dimensional convex hull plot.
  • This visualization is independent of the number of components and chemical conditions.
  • The scheme directly connects defect energetics with compositional phase stability.

Conclusions:

  • The proposed visualization simplifies defect thermodynamics for practical application.
  • This approach aids experimental chemists in selecting optimal chemical conditions for defect engineering.
  • The method enhances intuition regarding defect energetics within a familiar materials science framework.