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Related Experiment Videos

Large vibrational effects upon calculated phase boundaries in Al-Sc.

V Ozoliņs1, M Asta

  • 1Sandia National Laboratories, MS 9161, P.O. Box 969, Livermore, California 94551-0969, USA.

Physical Review Letters
|February 15, 2001
PubMed
Summary

Vibrational entropy significantly increases calculated solubility limits for Scandium (Sc) in Aluminum (Al) at high temperatures. This finding improves agreement between theoretical calculations and experimental data for alloys.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Thermodynamics

Background:

  • Phase diagrams are crucial for understanding alloy behavior.
  • Accurate prediction of phase boundaries requires precise thermodynamic calculations.
  • Previous models often underestimated the impact of vibrational entropy in alloys.

Purpose of the Study:

  • To calculate the face-centered cubic (fcc) portion of the Aluminum-Scandium (Al-Sc) phase diagram.
  • To investigate the influence of ionic vibrations on alloy free energies.
  • To assess the contribution of vibrational entropy to solubility limits.

Main Methods:

  • First-principles calculations were employed.
  • Contributions to alloy free energies from ionic vibrations were included.

Related Experiment Videos

  • Thermodynamic modeling was used to determine phase boundaries.

    • Main Results:

    • Vibrational entropy was found to significantly impact alloy free energies.
    • A 27-fold increase in calculated solubility limits for Sc in fcc Al was observed at high temperatures.
    • Calculated phase boundaries showed excellent agreement with experimental data.

    Conclusions:

    • Vibrational entropy plays a substantial role in determining phase boundaries in substitutional alloys.
    • Accurate phase diagram calculations necessitate the inclusion of vibrational entropy.
    • This study provides a clear example of the significant effect of vibrational entropy.