相关论文: Adaptive mesh computation of polycrystalline patte…
We study dendritic microstructure evolution using an adaptive grid, finite element method applied to a phase-field model. The computational complexity of our algorithm, per unit time, scales linearly with system size, rather than the…
The study of polycrystalline materials requires theoretical and computational techniques enabling multiscale investigations. The amplitude expansion of the phase field crystal model (APFC) allows for describing crystal lattice properties on…
We propose a computationally-efficient approach to multiscale simulation of polycrystalline materials, based on the phase field crystal (PFC) model. The order parameter describing the density profile at the nanoscale is reconstructed from…
Dendritic growth, and the formation of material microstructure in general, necessarily involves a wide range of length scales from the atomic up to sample dimensions. The phase field approach of Langer, enhanced by optimal asymptotic…
A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but…
We study the evolution of solidification microstructures using a phase-field model computed on an adaptive, finite element grid. We discuss the details of our algorithm and show that it greatly reduces the computational cost of solving the…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
The development of novel materials in recent years has been accelerated greatly by the use of computational modelling techniques aimed at elucidating the complex physics controlling microstructure formation in materials, the properties of…
The use of adaptive mesh refinement (AMR) techniques is crucial for accurate and efficient simulation of higher dimensional spacetimes. In this work we develop an adaptive algorithm tailored to the integration of finite difference…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
The phase-field crystal (PFC) model describes crystal structures at diffusive timescales through a periodic, microscopic density field. It has been proposed to model elasticity in crystal growth and encodes most of the phenomenology related…
The phase-field crystal model in its amplitude equation approximation is shown to provide an accurate description of the deformation field in defected crystalline structures, as well as of dislocation motion. We analyze in detail the…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
The efficient generation of meshes is an important component in the numerical solution of problems in physics and engineering. Of interest are situations where global mesh quality and a tight coupling to the solution of the physical partial…
Computing the dispersion relation for two-dimensional photonic crystals is a notoriously challenging task: It involves solving parameterized Helmholtz eigenvalue problems with high-contrast coefficients. To resolve the challenge, we propose…
Finding the stationary states of a free energy functional is an important problem in phase field crystal (PFC) models. Many efforts have been devoted for designing numerical schemes with energy dissipation and mass conservation properties.…
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…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
In this paper, we compute the stationary states of the multicomponent phase-field crystal model by formulating it as a block constrained minimization problem. The original infinite-dimensional non-convex minimization problem is approximated…