Coarsening in polycrystalline material using quaternions

J Phys Condens Matter. 2011 Feb 23;23(7):072202. doi: 10.1088/0953-8984/23/7/072202. Epub 2011 Feb 1.

Abstract

We develop a phase field model to study the phenomenon of recrystallization and grain coarsening in polycrystalline material. A unique feature of our model is that it can time-evolve the actual orientation field of a material, expressed in terms of quaternions, a four-dimensional non-conserved vector field. The quaternions evolve in time following a Langevin dynamics. The free energy that drives the evolution contains bulk energy for various preferred grain types and anisotropic grain boundary energy. As a proof of principle for the new formalism we show that the average grain size (L) follows the usual L ∼t(1/2) scaling law when the grain boundary energy is independent of the misorientation angle between neighboring grains, whereas the scaling exponent is less (∼0.42) when the grain boundary energy follows the misorientation-dependent, phenomenological Read-Shockley formula.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Crystallization / methods
  • Ions / chemistry
  • Macromolecular Substances / chemistry
  • Models, Chemical*
  • Models, Molecular*
  • Molecular Conformation
  • Nanostructures / chemistry*
  • Nanostructures / ultrastructure*
  • Particle Size
  • Phase Transition*
  • Surface Properties

Substances

  • Ions
  • Macromolecular Substances