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Effect of interface phase transformations on diffusion and segregation in high-angle grain boundaries.

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Structural phase transformations in copper grain boundaries were identified using atomistic simulations. These findings explain unusual silver diffusion behavior observed in experiments, confirming a link between diffusion and structural changes.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Materials Science

Background:

  • Experimental measurements of Ag diffusion in Cu Σ5(310) grain boundaries (GBs) showed non-Arrhenius behavior.
  • This unusual diffusion suggested a potential structural transformation within the GBs.
  • Prior atomistic simulations indicated phase transformations in high-angle GBs in metals.

Purpose of the Study:

  • To investigate Ag diffusion and segregation in different structural phases of the Cu Σ5(310) GB.
  • To validate the hypothesis that temperature-induced phase transformations cause non-Arrhenius diffusion.
  • To provide evidence for structural phase transformations in high-angle metallic GBs.

Main Methods:

  • Atomistic computer simulations were employed.
  • Simulations focused on Ag diffusion and segregation.
  • Two distinct structural phases of the Cu Σ5(310) GB were modeled.

Main Results:

  • Simulations revealed two structural phases of the Cu Σ5(310) GB that transform with temperature.
  • Excellent agreement was found between simulation results and experimental data.
  • The low-temperature GB phase showed monolayer Ag segregation, while the high-temperature phase exhibited bilayer segregation.

Conclusions:

  • The study validates the hypothesis that structural phase transformations cause unusual GB diffusion behavior.
  • Atomistic simulations and GB diffusion measurements can detect these phase transformations.
  • This work provides the first convincing evidence for structural phase transformations in high-angle metallic GBs.