Ken Elder

Modeling Elasticity in Crystal Growth

A new model of crystal growth is presented that describes the phenomena on atomic length and diffusive time scales. The former incorporates elastic and plastic deformation in a natural manner, and the latter enables access to time scales much larger than conventional atomic methods. The model is shown to be consistent with the predictions of Read and Shockley for grain boundary energy, and Matthews and Blakeslee for misfit dislocations in epitaxial growth.

Modeling elastic and plastic deformations in nonequilibrium processing using phase field crystals.

A continuum field theory approach is presented for modeling elastic and plastic deformation, free surfaces, and multiple crystal orientations in nonequilibrium processing phenomena. Many basic properties of the model are calculated analytically, and numerical simulations are presented for a number of important applications including, epitaxial growth, material hardness, grain growth, reconstructive phase transitions, and crack propagation.

Melting at dislocations and grain boundaries: A Phase Field Crystal study

Dislocation and grain boundary melting are studied in three dimensions using the Phase Field Crystal method. Isolated dislocations are found to melt radially outward from their core, as the localized excess elastic energy drives a power law divergence in the melt radius. Dislocations within low-to-mid angle grain boundaries melt similarly until an angle-dependent first order wetting transition occurs when neighboring melted regions coalesce. High angle boundaries are treated within a screening approximation, and issues related to ensembles, metastability, and grain size are discussed.

Amplitude expansion of the binary phase-field-crystal model.

Amplitude representations of a binary phase-field-crystal model are developed for a two-dimensional triangular lattice and three-dimensional bcc and fcc crystal structures. The relationship between these amplitude equations and the standard phase-field models for binary-alloy solidification with elasticity are derived, providing an explicit connection between phase-field-crystal and phase-field models. Sample simulations of solute migration at grain boundaries, eutectic solidification, and quantum dot formation on nanomembranes are also presented.

Phase-field-crystal dynamics for binary systems: Derivation from dynamical density functional theory, amplitude equation formalism, and applications to alloy heterostructures

The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation functions in DDFT, and the lowest order approximation using scale analysis. The complete amplitude equation formalism for binary PFC is developed to describe the coupled dynamics of slowly varying complex amplitudes of structural profile, zeroth-mode average atomic density, and system concentration field. Effects of noise (corresponding to stochastic amplitude equations) and species-dependent atomic mobilities are also incorporated in this formalism. Results of a sample application to the study of surface segregation and interface intermixing in alloy heterostructures and strained layer growth are presented, showing the effects of different atomic sizes and mobilities of alloy components. A phenomenon of composition overshooting at the interface is found, which can be connected to the surface segregation and enrichment of one of the atomic components observed in recent experiments of alloying heterostructures.

Liquid conservation and nonlocal interface dynamics in imbition

(February 1, 2008)The propagation and roughening of a liquid-gas interface moving through a disordered mediumunder the influence of capillary forces is considered. The system is described by a phase-field modelwith conserved dynamics and spatial disorder is introduced through a quenched random field. Liquidconservation leads to slowing down of the average interface position H and imposes an intrinsiccorrelation length ξ

Phase-field-crystal models and mechanical equilibrium

Phase-field-crystal (PFC) models constitute a field theoretical approach to solidification, melting, and related phenomena at atomic length and diffusive time scales. One of the advantages of these models is that they naturally contain elastic excitations associated with strain in crystalline bodies. However, instabilities that are diffusively driven towards equilibrium are often orders of magnitude slower than the dynamics of the elastic excitations, and are thus not included in the standard PFC model dynamics. We derive a method to isolate the time evolution of the elastic excitations from the diffusive dynamics in the PFC approach and set up a two-stage process, in which elastic excitations are equilibrated separately. This ensures mechanical equilibrium at all times. We show concrete examples demonstrating the necessity of the separation of the elastic and diffusive time scales. In the small-deformation limit this approach is shown to agree with the theory of linear elasticity.

Capturing the complex physics behind universal grain size distributions in thin metallic films

Grain growth experiments on thin metallic films have shown the geometric and topological characteristics of the grain structure to be universal and independent of many experimental conditions. The universal size distribution, however, is found to differ both qualitatively and quantitatively from the standard Mullins curvature driven model of grain growth; with the experiments exhibiting an excess of small grains (termed an ”ear”) and an excess of very large grains (termed a ”tail”) compared with the model. While a plethora of extensions of the Mullins model have been proposed to explain these characteristics, none have been successful. In this work, large scale simulations of a model that resolves the atomic scale on diffusive time scales, the phase field crystal model, is used to examine the complex phenomena of grain growth. The results are in remarkable agreement with the experimental results, recovering the characteristic ”ear” and ”tail” features of the experimental grain size distribution. The simulations also indicate that while the geometric and topological characteristics are universal, the dynamic growth exponent is not.

Exploring the complex world of two-dimensional ordering with three modes

The world of two-dimensional crystals is of great significance for the design and study of structural and functional materials with novel properties. Here we examine the mechanisms governing the formation and dynamics of these crystalline or polycrystalline states and their elastic and plastic properties by constructing a generic multimode phase field crystal model. Our results demonstrate that a system with three competing length scales can order into all five Bravais lattices, and other more complex structures including honeycomb, kagome, and other hybrid phases. In addition, nonequilibrium phase transitions are examined to illustrate the complex phase behavior described by the model. This model provides a systematic path to predict the influence of lattice symmetry on both the structure and dynamics of crystalline and defected systems.

Phase diagram and commensurate-incommensurate transitions in the phase field crystal model with an external pinning potential.

We study the phase diagram and the commensurate-incommensurate transitions in a phase field model of a two-dimensional crystal lattice in the presence of an external pinning potential. The model allows for both elastic and plastic deformations and provides a continuum description of lattice systems, such as for adsorbed atomic layers or two-dimensional vortex lattices. Analytically, a mode expansion analysis is used to determine the ground states and the commensurate-incommensurate transitions in the model as a function of the strength of the pinning potential and the lattice mismatch parameter. Numerical minimization of the corresponding free energy shows reasonable agreement with the analytical predictions and provides details on the topological defects in the transition region. We find that for small mismatch the transition is of first order, and it remains so for the largest values of mismatch studied here. Our results are consistent with results of simulations for atomistic models of adsorbed overlayers.