A phase-field-crystal approach to critical nuclei

We investigate a phase-field-crystal model for homogeneous nucleation. Instead of solving the time evolution of a density field towards equilibrium we use a String Method to identify saddle points in phase space. The saddle points allow to obtain the nucleation barrier and the critical nucleus. The advantage of using the phase-field-crystal model for this task is its ability to resolve atomistic effects. The obtained results indicate different properties of the critical nucleus compared with bulk crystals and show a detailed description of the nucleation process.Comment: 12 pages, 5 figures, submitte

Where are the parallel algorithms?

Four paradigms that can be useful in developing parallel algorithms are discussed. These include computational complexity analysis, changing the order of computation, asynchronous computation, and divide and conquer. Each is illustrated with an example from scientific computation, and it is shown that computational complexity must be used with great care or an inefficient algorithm may be selected

Relaxation of curvature induced elastic stress by the Asaro-Tiller-Grinfeld instability

A two-dimensional crystal on the surface of a sphere experiences elastic stress due to the incompatibility of the crystal axes and the curvature. A common mechanism to relax elastic stress is the Asaro-Tiller-Grinfeld (ATG) instability. With a combined numerical and analytical approach we demonstrate, that also curvature induced stress in surface crystals can be relaxed by the long wave length ATG instability. The numerical results are obtained using a surface phase-field crystal (PFC) model, from which we determine the characteristic wave numbers of the ATG instability for various surface coverages corresponding to different curvature induced compressions. The results are compared with an analytic expression for the characteristic wave number, obtained from a continuum approach which accounts for hexagonal crystals and intrinsic PFC symmetries. We find our numerical results in accordance with the analytical predictions.Comment: 6 pages, 5 figure

Closing the gap between atomic-scale lattice deformations and continuum elasticity

Crystal lattice deformations can be described microscopically by explicitly accounting for the position of atoms or macroscopically by continuum elasticity. In this work, we report on the description of continuous elastic fields derived from an atomistic representation of crystalline structures that also include features typical of the microscopic scale. Analytic expressions for strain components are obtained from the complex amplitudes of the Fourier modes representing periodic lattice positions, which can be generally provided by atomistic modeling or experiments. The magnitude and phase of these amplitudes, together with the continuous description of strains, are able to characterize crystal rotations, lattice deformations, and dislocations. Moreover, combined with the so-called amplitude expansion of the phase-field crystal model, they provide a suitable tool for bridging microscopic to macroscopic scales. This study enables the in-depth analysis of elasticity effects for macro- and mesoscale systems taking microscopic details into account.Comment: 9 pages, 7 figures, Supporting Information availabl

A methodology for exploiting parallelism in the finite element process

A methodology is described for developing a parallel system using a top down approach taking into account the requirements of the user. Substructuring, a popular technique in structural analysis, is used to illustrate this approach

Solution of partial differential equations on vector and parallel computers

The present status of numerical methods for partial differential equations on vector and parallel computers was reviewed. The relevant aspects of these computers are discussed and a brief review of their development is included, with particular attention paid to those characteristics that influence algorithm selection. Both direct and iterative methods are given for elliptic equations as well as explicit and implicit methods for initial boundary value problems. The intent is to point out attractive methods as well as areas where this class of computer architecture cannot be fully utilized because of either hardware restrictions or the lack of adequate algorithms. Application areas utilizing these computers are briefly discussed

Design, development and use of the finite element machine

Some of the considerations that went into the design of the Finite Element Machine, a research asynchronous parallel computer are described. The present status of the system is also discussed along with some indication of the type of results that were obtained

A bibliography on parallel and vector numerical algorithms

This is a bibliography of numerical methods. It also includes a number of other references on machine architecture, programming language, and other topics of interest to scientific computing. Certain conference proceedings and anthologies which have been published in book form are listed also

Controlling the energy of defects and interfaces in the amplitude expansion of the phase-field crystal model

One of the major difficulties in employing phase field crystal (PFC) modeling and the associated amplitude (APFC) formulation is the ability to tune model parameters to match experimental quantities. In this work we address the problem of tuning the defect core and interface energies in the APFC formulation. We show that the addition of a single term to the free energy functional can be used to increase the solid-liquid interface and defect energies in a well-controlled fashion, without any major change to other features. The influence of the newly added term is explored in two-dimensional triangular and honeycomb structures as well as bcc and fcc lattices in three dimensions. In addition, a finite element method (FEM) is developed for the model that incorporates a mesh refinement scheme. The combination of the FEM and mesh refinement to simulate amplitude expansion with a new energy term provides a method of controlling microscopic features such as defect and interface energies while simultaneously delivering a coarse-grained examination of the system.Comment: 14 pages, 9 figure

The light CP-even MSSM Higgs mass resummed to fourth logarithmic order

We present the calculation of the light neutral CP-even Higgs mass in the MSSM for a heavy SUSY spectrum by resumming enhanced terms through fourth logarithmic order (N$^3$LL), keeping terms of leading order in the top Yukawa coupling $\alpha_t$, and NNLO in the strong coupling $\alpha_s$. To this goal, the three-loop matching coefficient for the quartic Higgs coupling of the SM to the MSSM is derived to order $\alpha_t^2\alpha_s^2$ by comparing the perturbative EFT to the fixed-order expression for the Higgs mass. The new matching coefficient is made available through an updated version of the program Himalaya. Numerical effects of the higher-order resummation are studied using specific examples, and sources of theoretical uncertainty on this result are discussed.Comment: 26 pages, 3 figures, matches version published in EPJ