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Collective Atomic Displacements during Complex Phase Boundary Migration in Solid-Solid Phase Transformations.

Juliana Duncan1, Ari Harjunmaa2, Rye Terrell1

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|February 6, 2016
PubMed
Summary
This summary is machine-generated.

Simulating molybdenum's A15 to body-centered cubic (bcc) phase transition reveals collective atomic displacements drive boundary migration. An effective barrier of 0.5 eV, representing a collective property, governs the formation of new bcc layers.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Solid-State Physics

Background:

  • Phase transitions are fundamental to material properties.
  • Understanding atomic-scale mechanisms is crucial for materials design.
  • Molybdenum's phase behavior is of industrial interest.

Purpose of the Study:

  • To simulate the A15 to body-centered cubic (bcc) phase transition in molybdenum at the atomic scale.
  • To investigate the kinetics and atomic mechanisms governing phase boundary migration.
  • To determine the energy barrier associated with the phase transformation.

Main Methods:

  • Atomic-scale simulation using a molybdenum interatomic potential.
  • Adaptive kinetic Monte Carlo (aKMC) approach to capture long-timescale dynamics.
  • Analysis of collective atomic displacements at the phase boundary.

Main Results:

  • Phase boundary migration occurs through long-range collective atomic displacements.
  • An effective barrier of 0.5 eV was determined for the formation of new bcc layers.
  • The barrier represents a collective property of the potential energy surface, not a specific atomistic process.

Conclusions:

  • The A15 to bcc phase transition in molybdenum is mediated by collective atomic movements.
  • The adaptive kinetic Monte Carlo method is suitable for studying such complex, long-timescale transformations.
  • The effective barrier highlights the emergent nature of phase transformation kinetics.