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Solid-state amorphization observed in the equilibrium-immiscible Cu-Re system by molecular dynamics simulations.

J H Li1, S H Liang, B X Liu

  • 1Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China.

The Journal of Physical Chemistry. B
|July 21, 2006
PubMed
Summary

Interfacial free energy drives spontaneous solid-state amorphization in copper-rhenium (Cu-Re) systems. Amorphous layer growth is layer-by-layer and asymmetric, with a maximum thickness limited by interfacial energy.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Condensed Matter Physics

Background:

  • Copper-Rhenium (Cu-Re) is an equilibrium-immiscible system.
  • Understanding interfacial phenomena is crucial for materials design.
  • Solid-state amorphization mechanisms require detailed investigation.

Purpose of the Study:

  • To construct a realistic interatomic potential for the Cu-Re system.
  • To investigate the mechanism of spontaneous solid-state amorphization in Cu-Re.
  • To determine the role of interfacial free energy in amorphization.

Main Methods:

  • Ab initio calculations to develop an n-body Cu-Re potential.
  • Tight-binding scheme with second moment approximation.
  • Molecular dynamics simulations using a Cu-Re sandwich model.

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Main Results:

  • A realistic n-body Cu-Re potential was successfully constructed.
  • Interfacial free energy significantly facilitates spontaneous solid-state amorphization.
  • Amorphous interlayer growth is layer-by-layer and asymmetric, faster towards Cu.
  • Growth speed decreases over time, reaching zero at ~1.47 nm thickness.

Conclusions:

  • Interfacial free energy is a key factor limiting amorphous layer thickness in Cu-Re.
  • Simulation results align with a thermodynamic and kinetic model predicting a maximum thickness of ~1.35 nm.
  • The study provides insights into amorphization mechanisms in immiscible systems.