Two-component structural phase-field crystal models for graphene symmetries.

We extend the three-point XPFC model of Seymour & Provatas (Seymour & Provatas 2016 Phys. Rev. B93, 035447 (doi:10.1103/PhysRevB.93.035447)) to two components to capture chemical vapour deposition-grown graphene, and adapt a previous two-point XPFC model of Greenwood et al. (Greenwood et al. 2011 Phys. Rev. B84, 064104 (doi:10.1103/PhysRevB.84.064104)) into a simple model of two-component graphene. The equilibrium properties of these models are examined and the two models are compared and contrasted. The first model is used to study the possible roles of hydrogen in graphene grain boundaries. The second model is used to study the role of hydrogen in the dendritic growth morphologies of graphene. The latter results are compared with new experiments.This article is part of the theme issue 'From atomistic interfaces to dendritic patterns'.

Effective model hierarchies for dynamic and static classical density functional theories.

The origin and methodology of deriving effective model hierarchies are presented with applications to solidification of crystalline solids. In particular, it is discussed how the form of the equations of motion and the effective parameters on larger scales can be obtained from the more microscopic models. It will be shown that tying together the dynamic structure of the projection operator formalism with static classical density functional theories can lead to incomplete (mass) transport properties even though the linearized hydrodynamics on large scales is correctly reproduced. To facilitate a more natural way of binding together the dynamics of the macrovariables and classical density functional theory, a dynamic generalization of density functional theory based on the nonequilibrium generating functional is suggested.

Sharp interface limits of phase-field models.

The use of continuum phase-field models to describe the motion of well-defined interfaces is discussed for a class of phenomena that includes order-disorder transitions, spinodal decomposition and Ostwald ripening, dendritic growth, and the solidification of eutectic alloys. The projection operator method is used to extract the "sharp-interface limit" from phase-field models which have interfaces that are diffuse on a length scale xi. In particular, phase-field equations are mapped onto sharp-interface equations in the limits xi(kappa)<<1 and xi(v)/D<<1, where kappa and v are, respectively, the interface curvature and velocity and D is the diffusion constant in the bulk. The calculations provide one general set of sharp-interface equations that incorporate the Gibbs-Thomson condition, the Allen-Cahn equation, and the Kardar-Parisi-Zhang equation.

Solidification of a supercooled liquid in a narrow channel.

We simulate solidification in a narrow channel through the use of a phase-field model with an adaptive grid. In different regimes, we find that the solid can grow in fingerlike steady-state shapes, or become unstable, exhibiting unsteady growth. At low melt undercoolings, we find good agreement between our results, theoretical predictions, and experiment. For high undercoolings, we report evidence for a new stable steady-state finger shape which exists in experimentally accessible ranges for typical materials.