Morphological instability, evolution, and scaling in strained epitaxial films: An amplitude equation analysis of the phase field crystal model

Morphological properties of strained epitaxial films are examined through a mesoscopic approach developed to incorporate both the film crystalline structure and standard continuum theory. Film surface profiles and properties, such as surface energy, liquid-solid miscibility gap and interface thickness, are determined as a function of misfit strains and film elastic modulus. We analyze the stress-driven instability of film surface morphology that leads to the formation of strained islands. We find a universal scaling relationship between the island size and misfit strain which shows a crossover from the well-known continuum elasticity result at the weak strain to a behavior governed by a "perfect" lattice relaxation condition. The strain at which the crossover occurs is shown to be a function of liquid-solid interfacial thickness, and an asymmetry between tensile and compressive strains is observed. The film instability is found to be accompanied by mode coupling of the complex amplitudes of the surface morphological profile, a factor associated with the crystalline nature of the strained film but absent in conventional continuum theory.Comment: 16 pages, 10 figures; to be published in Phys. Rev.

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.Comment: 26 pages, 5 figures; submitted to Phys. Rev.

Diffusive Atomistic Dynamics of Edge Dislocations in Two Dimensions

The fundamental dislocation processes of glide, climb, and annihilation are studied on diffusive time scales within the framework of a continuum field theory, the Phase Field Crystals (PFC) model. Glide and climb are examined for single edge dislocations subjected to shear and compressive strain, respectively, in a two dimensional hexagonal lattice. It is shown that the natural features of these processes are reproduced without any explicit consideration of elasticity theory or ad hoc construction of microscopic Peierls potentials. Particular attention is paid to the Peierls barrier for dislocation glide/climb and the ensuing dynamic behavior as functions of strain rate, temperature, and dislocation density. It is shown that the dynamics are accurately described by simple viscous motion equations for an overdamped point mass, where the dislocation mobility is the only adjustable parameter. The critical distance for the annihilation of two edge dislocations as a function of separation angle is also presented.Comment: 13 pages with 17 figures, submitted to Physical Review

Comment on: `Pipe Network Model for Scaling of Dynamic Interfaces in Porous Media'

We argue that a proposed exponent identity [Phys. Rev. Lett 85, 1238 (2000)] for interface roughening in spontaneous imbibition is wrong. It rests on the assumption that the fluctuations are controlled by a single time scale, but liquid conservation imposes two distinct time scales.Comment: 1 page, to appear in Phys. Rev. Let

Noise and dynamical pattern selection

In pattern forming systems such as Rayleigh-Benard convection or directional solidification, a large number of linearly stable, patterned steady states exist when the basic, simple steady state is unstable. Which of these steady states will be realized in a given experiment appears to depend on unobservable details of the system's initial conditions. We show, however, that weak, Gaussian white noise drives such a system toward a preferred wave number which depends only on the system parameters and is independent of initial conditions. We give a prescription for calculating this wave number, analytically near the onset of instability and numerically otherwise.Comment: 12 pages, REVTEX, no figures. Submitted to Phys. Rev. Let

Phase-field approach to heterogeneous nucleation

We consider the problem of heterogeneous nucleation and growth. The system is described by a phase field model in which the temperature is included through thermal noise. We show that this phase field approach is suitable to describe homogeneous as well as heterogeneous nucleation starting from several general hypotheses. Thus we can investigate the influence of grain boundaries, localized impurities, or any general kind of imperfections in a systematic way. We also put forward the applicability of our model to study other physical situations such as island formation, amorphous crystallization, or recrystallization.Comment: 8 pages including 7 figures. Accepted for publication in Physical Review

DDFT calibration and investigation of an anisotropic phase-field crystal model

The anisotropic phase-field crystal model recently proposed and used by Prieler et al. [J. Phys.: Condens. Matter 21, 464110 (2009)] is derived from microscopic density functional theory for anisotropic particles with fixed orientation. Further its morphology diagram is explored. In particular we investigated the influence of anisotropy and undercooling on the process of nucleation and microstructure formation from atomic to the microscale. To that end numerical simulations were performed varying those dimensionless parameters which represent anisotropy and undercooling in our anisotropic phase-field crystal (APFC) model. The results from these numerical simulations are summarized in terms of a morphology diagram of the stable state phase. These stable phases are also investigated with respect to their kinetics and characteristic morphological features.Comment: It contain 13 pages and total of 7 figure

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 nano-membranes are also presented.Comment: 11 pages, 8 figure

Dynamic scaling and quasi-ordered states in the two dimensional Swift-Hohenberg equation

The process of pattern formation in the two dimensional Swift-Hohenberg equation is examined through numerical and analytic methods. Dynamic scaling relationships are developed for the collective ordering of convective rolls in the limit of infinite aspect ratio. The stationary solutions are shown to be strongly influenced by the strength of noise. Stationary states for small and large noise strengths appear to be quasi-ordered and disordered respectively. The dynamics of ordering from an initially inhomogeneous state is very slow in the former case and fast in the latter. Both numerical and analytic calculations indicate that the slow dynamics can be characterized by a simple scaling relationship, with a characteristic dynamic exponent of $1/4$ in the intermediate time regime

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.Comment: 4 pages, 3 figure