arXiv subjects

Martin Grant

Publications and source records attributed to Martin Grant.

At least 37 records · Page 2Linked to original sources

arXiv2006

Density Functional Theory of Freezing and Phase Field Crystal Modeling

In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the free energy functionals used in phase field crystal modeling and standard models of binary alloys (i.e., regular solution model). To demonstrate the properties of the phase field crystal formalism a simple model of binary alloy crystallization is derived and shown to simultaneously model solidification, phase segregation, grain growth, elastic and plastic deformations in anisotropic systems with multiple crystal orientations on diffusive time scales.

cond-mat.mtrl-sci↗

arXiv2005

Unfolding designable structures

Among an infinite number of possible folds, nature has chosen only about 1000 distinct folds to form protein structures. Theoretical studies suggest that selected folds are intrinsically more designable than others; these selected folds are unusually stable, a property called the designability principle. In this paper we use the 2D hydrophobic-polar lattice model to classify structures according to their designability, and Langevin dynamics to account for their time evolution. We demonstrate that, among all possible folds, the more designable ones are easier to unfold due to their large number of surface-core bonds.

cond-mat.soft↗

arXiv2003

Modeling Elastic and Plastic Deformations in Non-Equilibrium 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 non-equilibrium 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.

cond-mat.soft↗

arXiv2002

Instabilities and resistance fluctuations in thin accelerated superconducting rings

The non-equilibrium properties of a driven quasi-one dimensional superconducting ring subjected to a constant electromotive force ({\it emf}) is studied. The {\it emf} accelerates the superconducting electrons until the critical current is reached and a dissipative phase slip occurs that lowers the current. The phase slip phenomena is examined as a function of the strength of the {\it emf}, thermal noise, and normal state resistivity. Numerical and analytic methods are used to make detailed predictions for the magnitude of phase slips and subsequent dissipation.

cond-mat.supr-con↗

arXiv2001

Lattice Boltzmann method for viscoelastic fluids

Lattice Boltzmann model for viscoelastic flow simulation is proposed; elastic effects are taken into account in the framework of Maxwell model. The following three examples are studied using the proposed approach: a transverse velocity autocorrelation function for free evolving system with random initial velocities, a boundary-driven propagating shear waves, and a resonant enhancement of oscillations in a periodically driven fluid in a capillary. The measured shear wave dispersion relation is found to be in a good agreement with the theoretical one derived for the Navier-Stokes equation with the Maxwell viscoelastic term.

cond-mat.mtrl-sci↗

arXiv2001

Thermal effects on atomic friction

We model friction acting on the tip of an atomic force microscope as it is dragged across a surface at non-zero temperatures. We find that stick-slip motion occurs and that the average frictional force follows $|\ln v|^{2/3}$, where $v$ is the tip velocity. This compares well to recent experimental work (Gnecco et al, PRL 84, 1172), permitting the quantitative extraction of all microscopic parameters. We calculate the scaled form of the average frictional force's dependence on both temperature and tip speed as well as the form of the friction-force distribution function.

cond-mat.mtrl-sci↗

arXiv2001

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 times 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.

cond-mat.mtrl-sci↗

arXiv2001

Solidification in a 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.

cond-mat.mtrl-sci↗

arXiv2000

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 $ξ$. In particular,phase-field equations are mapped onto sharp interface equations in the limits $ξκ\ll 1$ and $ξv/D \ll 1$, where $κ$ 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.

cond-mat.soft↗

arXiv1999

Evolution of speckle during spinodal decomposition

Time-dependent properties of the speckled intensity patterns created by scattering coherent radiation from materials undergoing spinodal decomposition are investigated by numerical integration of the Cahn-Hilliard-Cook equation. For binary systems which obey a local conservation law, the characteristic domain size is known to grow in time $τ$ as $R = [B τ]^n$ with n=1/3, where B is a constant. The intensities of individual speckles are found to be nonstationary, persistent time series. The two-time intensity covariance at wave vector ${\bf k}$ can be collapsed onto a scaling function $Cov(δt,\bar{t})$, where $δt = k^{1/n} B |τ_2-τ_1|$ and $\bar{t} = k^{1/n} B (τ_1+τ_2)/2$. Both analytically and numerically, the covariance is found to depend on $δt$ only through $δt/\bar{t}$ in the small-$\bar{t}$ limit and $δt/\bar{t} ^{1-n}$ in the large-$\bar{t}$ limit, consistent with a simple theory of moving interfaces that applies to any universality class described by a scalar order parameter. The speckle-intensity covariance is numerically demonstrated to be equal to the square of the two-time structure factor of the scattering material, for which an analytic scaling function is obtained for large $\bar{t}.$ In addition, the two-time, two-point order-parameter correlation function is found to scale as $C(r/(B^n\sqrt{τ_1^{2n}+τ_2^{2n}}),τ_1/τ_2)$, even for quite large distances $r$. The asymptotic power-law exponent for the autocorrelation function is found to be $λ\approx 4.47$, violating an upper bound conjectured by Fisher and Huse.

cond-mat.stat-mech↗

arXiv1999

Defects, order, and hysteresis in driven charge-density waves

We model driven two-dimensional charge-density waves in random media via a modified Swift-Hohenberg equation, which includes both amplitude and phase fluctuations of the condensate. As the driving force is increased, we find that the defect density first increases and then decreases. Furthermore, we find switching phenomena, due to the formation of channels of dislocations. These results are in qualitative accord with recent dynamical x-ray scattering experiments by Ringlandet al. and transport experiments by Lemay et al.

cond-mat.dis-nn↗

arXiv1999

Molecular weight effects on chain pull-out fracture of reinforced polymeric interfaces

Using Brownian dynamics, we simulate the fracture of polymer interfaces reinforced by diblock connector chains. We find that for short chains the interface fracture toughness depends linearly on the degree of polymerization $N$ of the connector chains, while for longer chains the dependence becomes $N^{3/2}$. Based on the geometry of initial chain configuration, we propose a scaling argument that accounts for both short and long chain limits and crossover between them.

cond-mat.mtrl-sci↗

arXiv1998

Model of surface instabilities induced by stress

We propose a model based on a Ginzburg-Landau approach to study a strain relief mechanism at a free interface of a non-hydrostatically stressed solid, commonly observed in thin-film growth. The evolving instability, known as the Grinfeld instability, is studied numerically in two and three dimensions. Inherent in the description is the proper treatment of nonlinearities. We find these nonlinearities can lead to competitive coarsening of interfacial structures, corresponding to different wavenumbers, as strain is relieved. We suggest ways to experimentally measure this coarsening.

cond-mat.mtrl-sci↗

arXiv1998

Universality and Scaling for the Structure Factor in Dynamic Order-Disorder Transitions

The universal form for the average scattering intensity from systems undergoing order-disorder transitions is found by numerical integration of the Langevin dynamics. The result is nearly identical for simulations involving two different forms of the local contribution to the free energy, supporting the idea that the Model A dynamical universality class includes a wide range of local free-energy forms. An absolute comparison with no adjustable parameters is made to the forms predicted by the theories of Ohta-Jasnow-Kawasaki and Mazenko. The numerical results are well described by the former theory, except in the cross-over region between scattering dominated by domain geometry and scattering determined by Porod's law.

cond-mat.stat-mech↗

arXiv1997

Speckle from phase ordering systems

The statistical properties of coherent radiation scattered from phase-ordering materials are studied in detail using large-scale computer simulations and analytic arguments. Specifically, we consider a two-dimensional model with a nonconserved, scalar order parameter (Model A), quenched through an order-disorder transition into the two-phase regime. For such systems it is well established that the standard scaling hypothesis applies, consequently the average scattering intensity at wavevector _k and time t' is proportional to a scaling function which depends only on a rescaled time, t ~ |_k|^2 t'. We find that the simulated intensities are exponentially distributed, with the time-dependent average well approximated using a scaling function due to Ohta, Jasnow, and Kawasaki. Considering fluctuations around the average behavior, we find that the covariance of the scattering intensity for a single wavevector at two different times is proportional to a scaling function with natural variables mt = |t_1 - t_2| and pt = (t_1 + t_2)/2. In the asymptotic large-pt limit this scaling function depends only on z = mt / pt^(1/2). For small values of z, the scaling function is quadratic, corresponding to highly persistent behavior of the intensity fluctuations. We empirically establish a connection between the intensity covariance and the two-time, two-point correlation function of the order parameter. This connection allows sensitive testing, either experimental or numerical, of existing theories for two-time correlations in systems undergoing order-disorder phase transitions. Comparison between theory and our numerical results requires no adjustable parameters.

cond-mat.stat-mech↗

arXiv1997

Nucleation, growth, and scaling in slow combustion

We study the nucleation and growth of flame fronts in slow combustion. This is modeled by a set of reaction-diffusion equations for the temperature field, coupled to a background of reactants and augmented by a term describing random temperature fluctuations for ignition. We establish connections between this model and the classical theories of nucleation and growth of droplets from a metastable phase. Our results are in good argeement with theoretical predictions.

cond-mat.stat-mech↗

arXiv1996

Numerical simulations of scattering speckle from phase ordering systems

The scattering of coherent X-rays from dynamically evolving systems is currently becoming experimentally feasible. The scattered beam produces a pattern of bright and dark speckles, which fluctuate almost independently in time and can be used to study the dynamics of the system. Here we report large-scale computer simulations of the speckle dynamics for a phase ordering system, using a two-dimensional model quenched through an order--disorder transition into the two-phase regime. The intensity at each wave vector ${\bf k}$ is found to be an exponentially distributed random variable. The scaling hypothesis is extended to the two-time correlation function of the scattering intensity at a given wave vector, $Corr({\bf k};t_1,t_2)$. The characteristic decay time difference for the correlation function, $|t_1 - t_2|_c$, is found to scale as $k|t_1 + t_2|^{1/2}$.

cond-mat↗

arXiv1994

Flame propagation in random media

We introduce a phase-field model to describe the dynamics of a self-sustaining propagating combustion front within a medium of randomly distributed reactants. Numerical simulations of this model show that a flame front exists for reactant concentration $c > c^* > 0$, while its vanishing at $c^*$ is consistent with mean-field percolation theory. For $c > c^*$, we find that the interface associated with the diffuse combustion zone exhibits kinetic roughening characteristic of the Kardar-Parisi-Zhang equation.

cond-mat↗