## Some interesting papers in recent issues of Acta

### November 6, 2009

[1] The effects of grain grooves on grain boundary migration in nanofilms

A Novick-Cohen et al

Using numerical computations and asymptotic analysis, we study the effects of grain grooves on grain boundary migration in nanofilms, focusing for simplicity on axisymmetric bicrystals containing an embedded cylindrical grain located at the origin. We find there is a critical initial grain radius, R*, such that if RR*, groove growth during grain shrinkage leads to film break-up. The central cross-section of the grain boundary profile is seen to be parabolic, and an ordinary differential equation which depends on the tilt angle and the groove depth is seen to govern the location of the groove root. Near the annihilation–pinch-off transition, temporary stagnation occurs; thereafter, the shrinking grain accelerates rapidly, then disappears.

Q Y Qiu et al

The phase stability of ultra-thin (0 0 1) oriented ferroelectric PbZr1–xTixO3 (PZT) epitaxial thin films as a function of the film composition, film thickness, and the misfit strain is analyzed using a non-linear Landau–Ginzburg–Devonshire thermodynamic model taking into account the electrical and mechanical boundary conditions. The theoretical formalism incorporates the role of the depolarization field as well as the possibility of the relaxation of in-plane strains via the formation of microstructural features such as misfit dislocations at the growth temperature and ferroelastic polydomain patterns below the paraelectric–ferroelectric phase transformation temperature. Film thickness–misfit strain phase diagrams are developed for PZT films with four different compositions (x = 1, 0.9, 0.8 and 0.7) as a function of the film thickness. The results show that the so-called rotational r-phase appears in a very narrow range of misfit strain and thickness of the film. Furthermore, the in-plane and out-of-plane dielectric permittivities ε11 and ε33, as well as the out-of-plane piezoelectric coefficients d33 for the PZT thin films, are computed as a function of misfit strain, taking into account substrate-induced clamping. The model reveals that previously predicted ultrahigh piezoelectric coefficients due to misfit-strain-induced phase transitions are practically achievable only in an extremely narrow range of film thickness, composition and misfit strain parameter space. We also show that the dielectric and piezoelectric properties of epitaxial ferroelectric films can be tailored through strain engineering and microstructural optimization.

[3] A more accurate two-dimensional grain growth algorithm

E A Lazar et al

We describe a method for evolving two-dimensional polycrystalline microstructures via mean curvature flow that satisfies the von Neumann–Mullins relation with an absolute error O(Δt2). This is a significant improvement over a different method currently used that has an absolute error O(Δt). We describe the implementation of this method and show that while both approaches lead to indistinguishable evolution when the spatial discretization is very fine, the differences can be substantial when the discretization is left unrefined. We demonstrate that this new front-tracking approach can be pushed to the limit in which the only mesh nodes are those coincident with triple junctions. This reduces the method to a vertex model that is consistent with the exact kinetic law for grain growth. We briefly discuss an extension of the method to higher spatial dimensions.

[4] Point defects in multicomponent ordered alloys: Methodological issues and working equations

R Besson

The aim of this work is to give the independent-point-defect thermodynamics of ordered compounds a sufficiently general flavour, adapted to and working for multicomponent alloys. Generalizing previous approaches, we first show that an appropriate description for a crystal with point defects allows treatment of the practically important pressure and defect volume parameters in the grand canonical framework, the equivalence of which is explicited with the closer to experiments isothermal–isobaric conditions. Since industrial applications often involve multialloyed compounds, we then derive an operational tool for atomic-scale investigations of long-range order alloys with complex crystallographies and multiple additions.

[5] Misorientation texture development during grain growth. Part II: Theory

J Gruber et al

A critical event model for the evolution of number- and area-weighted misorientation distribution functions (MDFs) during grain growth is proposed. Predictions from the model are compared to number- and area-weighted MDFs measured in Monte Carlo simulations with anisotropic interfacial properties and several initial orientation distributions, as well as a dense polycrystalline magnesia sample. The steady-state equation of our model appears to be a good fit to all data. The relation between the grain boundary energy and the normalized average boundary area is discussed in the context of triple junction dynamics.

[6] Spatial correlations in symmetric and asymmetric bicontinuous structures

A L Genau and P W Voorhees

Spatial correlations of interfacial curvature are compared for symmetric and asymmetric two-phase mixtures produced following spinodal decomposition as given by a numerical solution to the Cahn–Hilliard equation in three dimensions. By calculating radial distribution functions of the density of interfacial area as a function of the mean interfacial curvature of these bicontinuous microstructures, it is found that long-range diffusive interactions, in combination with the morphology of the system, yield a variety of correlations and anticorrelations over a range of length scales. The asymmetric mixtures show some similarities to the symmetric mixtures, as well as other unique features.

## Questioning Gibbs, anisotropy in phase field models and solidification under magnetic fields

### March 1, 2009

A few papers of interest — to be published in Acta and Scripta:

[1] A unique state of solid matter: Stochastic spinodal modulations in the Au-50Ni transition above 600K

A Perovic et al

Our observation of the spinodal modulations in gold-50 at% nickel (Au-50Ni) transformed at high temperatures (above 600K) contradicts non-stochastic Cahn theory with its 500 degree modulation suppression. These modulations are stochastic because simultaneous increase in amplitude and wavelength by diffusion cannot be synchronized. The present theory is framed as a 2nd order differential uphill/downhill diffusion process and has an increasing time-dependent wave number and amplitude favouring Hillert’s one dimensional (1D) prior formulation within the stochastic association of wavelength and amplitude.

R S Qin and H K D H Bhadeshia

An expression is proposed for the anisotropy of interfacial energy of cubic metals, based on the symmetry of the crystal structure. The associated coefficients can be determined experimentally or assessed using computational methods. Calculations demonstrate an average relative error of <3% in comparison with the embedded-atom data for face-centred cubic metals. For body-centred-cubic metals, the errors are around 7% due to discrepancies at the {3 3 2} and {4 3 3} planes. The coefficients for the {1 0 0}, {1 1 0}, {1 1 1} and {2 1 0} planes are well behaved and can be used to simulate the consequences of interfacial anisotropy. The results have been applied in three-dimensional phase-field modelling of the evolution of crystal shapes, and the outcomes have been compared favourably with equilibrium shapes expected from Wulff’s theorem.

X Li et al

Thermoelectric magnetic convection (TEMC) at the scale of both the sample (L = 3 mm) and the cell/dendrite (L = 100 μm) was numerically and experimentally examined during the directional solidification of Al–Cu alloy under an axial magnetic field (Bless-than-or-equals, slant1T). Numerical results show that TEMC on the sample scale increases to a maximum when B is of the order of 0.1 T, and then decreases as B increases further. However, at the cellular/dendritic scale, TEMC continues to increase with increasing magnetic field intensity up to a field of 1 T. Experimental results show that application of the magnetic field caused changes in the macroscopic interface shape and the cellular/dendritic morphology (i.e. formation of a protruding interface, decrease in the cellular spacing, and a cellular–dendritic transition). Changes in the macroscopic interface shape and the cellular/dendritic morphology under the magnetic field are in good agreement with the computed velocities of TEMC at the scales of the macroscopic interface and cell/dendrite, respectively. This means that changes in the interface shape and the cellular morphology under a lower magnetic field should be attributed respectively to TEMC on the sample scale and the cell/dendrite scale. Further, by investigating the effect of TEMC on the cellular morphology, it has been proved experimentally that the convection will reduce the cellular spacing and cause a cellular–dendritic transition.

## Improved phase field microelasticity theory

### February 12, 2009

Y Shen et al

The three-dimensional phase field microelasticity theory for elastically and structurally inhomogeneous solids is improved with a simple and efficient damped iterative method. This method can be used to obtain the effective stress-free strain distribution that fully determines the stress and strain fields in the elastically and structurally inhomogeneous solids, or directly obtain the strain field from the equilibrium equation.

Got to implement this some time!

## Meshless method for phase field equations

### March 20, 2008

**Title**: Solving phase field equations using a meshless method

**Authors**: J X Zhou and M E Li

**Source**: Communications in numerical methods in engineering, Vol. 22, Issue 11, pp. 1109-1115.

**Abstract**:

The phase field equation is solved by using a meshless reproducing kernel particle method (RKPM) for the very first time. The 1D phase field equation is solved using different grid sizes and various time steps at a given grid size. The method can give accurate solutions across the interface, and allows a larger time step than explicit finite-difference method. The 2D phase field equation is computed by the present method and a classic shrinking of a circle is simulated. This shows the powerfulness and the potential of the method to treat more complicated problems.

## Moving mesh spectral method for phase field simulations

### June 12, 2007

**Title**: Spectral implementation of an adaptive moving mesh method for phase-field equations

**Authors**: W M Feng, P Yu, S Y Hu, Z K Liu, Q Du and L-Q Chen

**Source**: Journal of Computational Physics, Vo. 220, Issue 1, 20 December 2006, pp. 498-510.

**Abstract**:

Phase-field simulations have been extensively applied to modeling microstructure evolution during various materials processes. However, large-scale simulations of three-dimensional (3D) microstructures are still computationally expensive. Among recent efforts to develop advanced numerical algorithms, the semi-implicit Fourier spectral method is found to be particularly efficient for systems involving long-range interactions as it is able to utilize the fast Fourier transforms (FFT) on uniform grids. In this paper, we report our recent progress in making grid points spatially adaptive in the physical domain via a moving mesh strategy, while maintaining a uniform grid in the computational domain for the spectral implementation. This approach not only provides more accurate treatment at the interfaces requiring higher resolution, but also retains the numerical efficiency of the semi-implicit Fourier spectral method. Numerical examples using the new adaptive moving mesh semi-implicit Fourier spectral method are presented for both two and three space dimensional microstructure simulations, and they are compared with those obtained by other methods. By maintaining a similar accuracy, the proposed method is shown to be far more efficient than the existing methods for microstructures with small ratios of interfacial widths to the domain size.

## Finite difference schemes for Cahn-Hilliard equations

### June 12, 2007

**Title**: Numerical study of the Cahn-Hilliard equation in one, two and three dimensions

**Authors**: E V L de Mello and Otton Teixeira da Silveira Filho

**Source**: Physica A: Statistical and theoretical physics, Vol. 347, 1 March 2005, pp. 429-443.

**Abstract**:

The Cahn–Hilliard (CH) equation is related with a number of interesting physical phenomena like the spinodal decomposition, phase separation and phase ordering dynamics. On the other hand this equation is very stiff and the difficulty to solve it numerically increases with the dimensionality and therefore, there are several published numerical studies in one dimension (1D), dealing with different approaches, and much fewer in two dimensions (2D). In three dimensions (3D) there are very few publications, usually concentrate in some specific result without the details of the used numerical scheme. We present here a stable and fast conservative finite difference scheme to solve the CH with two improvements: a splitting potential into an implicit and explicit in time part and the use of free boundary conditions. We show that gradient stability is achieved in one, two and three dimensions with large time marching steps than normal methods.

## Finite difference schemes for Cahn-Hilliard equation

### June 2, 2007

**Title**: Conservative nonlinear difference scheme for the Cahn-Hilliard equation (Parts I and II)

**Authors**: S M Choo and S K Chung (Part I); S M Choo, S K Chung and K I Kim(Part II)

**Source**: Part I — Computers and Mathematics with applications, Vol. 36, Issue 7, October 1998, pp. 31-39; Part II — Computers and Mathematics with applications, Vol . 39, Issues 1-2, January 2000, pp. 229-243.

**Abstract**:

Part I:

Numerical solutions for the Cahn-Hilliard equation is considered using the Crank-Nicolson type finite difference method. Existence of the solution for the difference scheme has been shown by Brouwer fixed-point theorem. Stability, convergence and error analysis of the scheme are shown. We also show that the scheme preserves the discrete mass, even though the linearized scheme in [1] is conditionally stable and does not preserve the mass.

Part II:

A nonlinear conservative difference scheme is considered for the two-dimensional Cahn-Hilliard equation. Existence of the solution for the finite difference scheme has been shown and the corresponding stability, convergence, and error estimates are discussed. We also show that the scheme preserves the discrete total mass computationally as well as analytically.