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A model for grain boundary thermodynamics.

Reza Darvishi Kamachali1,2

  • 1Federal Institute for Materials Research and Testing (BAM) Unter den Eichen 87 12205 Berlin Germany reza.kamachali@bam.de reza.kamachali@gmail.com.

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Summary
This summary is machine-generated.

This study introduces a new model for calculating grain boundary thermodynamics using bulk data. This allows for better design of material microstructures by understanding defects.

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Area of Science:

  • Materials Science
  • Thermodynamics
  • Computational Materials Science

Background:

  • Accurate thermodynamic descriptions are crucial for microstructure design.
  • Thermodynamic assessment of microstructure defects like grain boundaries is challenging.
  • Existing models often lack comprehensive descriptions for defects.

Purpose of the Study:

  • To develop a model for assessing grain boundary thermodynamics.
  • To utilize existing bulk thermodynamic data for defect analysis.
  • To enable the design of heterogeneous microstructures.

Main Methods:

  • Proposed a continuous relative atomic density field and its spatial gradients.
  • Derived the grain boundary Gibbs free energy functional.
  • Computed segregation isotherms and phase diagrams for binary solid solutions.

Main Results:

  • Developed a density-based model for grain boundary thermodynamics.
  • Qualitatively benchmarked the model for the Platinum-Gold (Pt-Au) system.
  • Established relationships between atomic density, free volume, and misorientation angle.

Conclusions:

  • The density-based model effectively assesses grain boundary thermodynamics.
  • Combining this model with bulk data facilitates the creation of grain boundary databases.
  • Enables advanced study and design of heterogeneous microstructures.