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Finding transition states for crystalline solid-solid phase transformations.

Kyle J Caspersen1, Emily A Carter

  • 1Department of Mechanical and Aerospace Engineering and Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544-5263, USA.

Proceedings of the National Academy of Sciences of the United States of America
|May 3, 2005
PubMed
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We developed a new method to calculate activation energies for solid-solid phase transformations, like those in martensitic materials. This approach models lattice deformation as the reaction coordinate, enabling precise energy barrier calculations.

Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Martensitic solid-solid phase transformations are crucial in materials science.
  • Quantifying activation energies for these transformations is computationally challenging.
  • Existing methods often focus on atomic motion, not lattice deformation.

Purpose of the Study:

  • To present a novel method for identifying transition states and minimum energy paths in martensitic phase transformations.
  • To enable the quantification of activation energies for these transformations.
  • To apply the method to elemental lithium under pressure.

Main Methods:

  • Generalization of the climbing image-nudged elastic band algorithm.
  • Utilizing global lattice deformation (volume and shape fluctuations) as the reaction coordinate.

Related Experiment Videos

  • Introducing a Born-Oppenheimer-like approximation to decouple nuclear motion and lattice deformation.

    • Main Results:

    • Successful identification of transition states and minimum energy paths for martensitic transformations.
    • Quantification of activation energies, showing small barriers consistent with martensitic transformations.
    • Demonstrated a pronounced pressure dependence of phase transition energetics in elemental lithium.
    • Validated the Born-Oppenheimer-like approximation.

    Conclusions:

    • The developed method accurately characterizes the energetics of martensitic phase transformations.
    • Lattice deformation is a key factor in the kinetics of these transformations.
    • The approach provides valuable insights into pressure-dependent phase transitions in materials like lithium.