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Factors correlating to enhanced surface diffusion in metallic glasses.

Ajay Annamareddy1, Yuhui Li2, Lian Yu2

  • 1Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.

The Journal of Chemical Physics
|March 16, 2021
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Summary
This summary is machine-generated.

Surface diffusion in metallic glasses (MGs) is enhanced compared to bulk diffusion, with factors like surface energy and atomic bonding influencing this mobility. Fragility and elemental segregation also play roles in this phenomenon.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Materials Science

Background:

  • Surface diffusion (DS) is enhanced over bulk diffusion (DV) in metallic glasses (MGs), significantly impacting vapor-deposited glass properties.
  • Metallic glasses exhibit a moderate fragility and a pronounced slowdown in bulk dynamics near the glass transition temperature (Tg).

Purpose of the Study:

  • To investigate factors influencing the enhanced surface diffusion in metallic glasses using molecular dynamics (MD) simulations.
  • To understand the relationship between surface properties, glass fragility, and diffusion behavior in MGs.

Main Methods:

  • Classical molecular dynamics (MD) simulations were employed to study metallic glasses.
  • Analysis focused on surface diffusion (DS), bulk diffusion (DV), surface energy, missing bonds, fragility, and diffusion pre-exponential factor (D0) and activation energy (Q).

Main Results:

  • Surface diffusion (DS) shows a less pronounced slowdown than bulk diffusion (DV) near Tg, with DS/DV varying significantly across different MGs.
  • Surface energy and the fraction of missing surface bonds correlate strongly with DS/DV, indicating surface mobility is directly linked to reduced nearest neighbors.
  • Glass fragility positively correlates with DS/DV, though deviations are linked to surface elemental segregation or depletion.
  • Similar correlations between the diffusion pre-exponential factor (D0) and activation energy (Q) were observed for both surface and bulk diffusion.

Conclusions:

  • The enhanced surface diffusion in metallic glasses is driven by factors such as reduced coordination and surface energy.
  • Glass fragility and surface composition critically influence the magnitude of surface diffusion enhancement.
  • MD simulations provide insights comparable to experimental findings on diffusion mechanisms in metallic glasses.