Unified theoretical framework for polycrystalline pattern evolution.

The rate of curvature-driven grain growth in polycrystalline materials is well known to be limited by interface dissipation. We show analytically and by simulations that, for systems forming modulated phases or nonequilibrium patterns with crystal ordering, growth is limited by bulk dissipation associated with lattice translation, which dramatically slows down grain coarsening. We also show that bulk dissipation is reduced by thermal noise and that this reduction leads to faster coarsening behavior dominated by interface dissipation for a high Peierls-Nabarro barrier to dislocation motion and high noise. Those results provide a unified theoretical framework for understanding and modeling polycrystalline pattern evolution in diverse systems over a broad range of length and time scales.

Dislocation-pairing transitions in hot grain boundaries.

We report the finding of a novel grain-boundary structural phase transition in both molecular-dynamics and phase-field-crystal simulations of classical models of bcc Fe. This transition is characterized by pairing of individual dislocations with mixed screw and edge components. We demonstrate that this type of transition is driven by a combination of factors including elastic softening, core interaction, and core disordering. At high homologous temperatures the occurrence of this transition is shown to prevent premelting at misorientation angles where it would otherwise be expected.

Phase-field-crystal model for fcc ordering.

We develop and analyze a two-mode phase-field-crystal model to describe fcc ordering. The model is formulated by coupling two different sets of crystal density waves corresponding to <111> and <200> reciprocal lattice vectors, which are chosen to form triads so as to produce a simple free-energy landscape with coexistence of crystal and liquid phases. The feasibility of the approach is demonstrated with numerical examples of polycrystalline and (111) twin growth. We use a two-mode amplitude expansion to characterize analytically the free-energy landscape of the model, identifying parameter ranges where fcc is stable or metastable with respect to bcc. In addition, we derive analytical expressions for the elastic constants for both fcc and bcc. Those expressions show that a nonvanishing amplitude of [200] density waves is essential to obtain mechanically stable fcc crystals with a nonvanishing tetragonal shear modulus (C11-C12)/2. We determine the model parameters for specific materials by fitting the peak liquid structure factor properties and solid-density wave amplitudes following the approach developed for bcc [K.-A. Wu and A. Karma, Phys. Rev. B 76, 184107 (2007)]. This procedure yields reasonable predictions of elastic constants for both bcc Fe and fcc Ni using input parameters from molecular dynamics simulations. The application of the model to two-dimensional square lattices is also briefly examined.