Related papers: Free energy functionals for efficient phase field …
In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of…
Applied magnetic fields can alter phase equilibria and kinetics in steels; however, quantitatively resolving how magnetic, chemical, and elastic driving forces jointly influence the microstructure remains challenging. We develop a…
The phase field crystal (PFC) model captures the elastic and topological properties of crystals with a single scalar field at small undercooling. At large undercooling, new foam-like behavior emerges. We characterize this foam phase of the…
We optimize a numerical time-stabilization routine for the phase-field crystal (PFC) models of solidification. By numerical experiments, we showcase that our approach can improve the accuracy of underlying time integration schemes by a few…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
Phase-field methods offer a versatile computational framework for simulating large-scale morphological evolution. However, the applicability and predictability of phase-field models are inherently limited by their ad hoc nature, and there…
A phase field theory of polycrystalline solidification is presented that is able to describe the nucleation and growth of anisotropic particles with different crystallographic orientation in three dimensions. As opposed with the…
We derive the amplitude expansion for a phase-field-crystal (APFC) model that captures the basic physics of magneto-structural interactions. The symmetry breaking due to magnetization is demonstrated, and the characterization of the…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
Fracture is a fundamental mechanism of materials failure. Propagating cracks can exhibit a rich dynamical behavior controlled by a subtle interplay between microscopic failure processes in the crack tip region and macroscopic elasticity. We…
The potential of zero free charge (PZFC) value is a crucial parameter in electrochemistry. However, the evaluations of PZFC have traditionally been difficult. To overcome this challenge, we applied a hybrid solvation method that…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…
We present a method to accurately predict the Helmholtz harmonic free energies of molecular crystals in high-throughput settings. This is achieved by devising a computationally efficient framework that employs a Gaussian Process Regression…
Phase field models have emerged as a powerful and flexible framework for simulating complex interface-driven phenomena across a wide range of scientific and engineering applications. In fracture mechanics, the phase field…
Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…
Interface energy and kinetic coefficient of crystal growth strongly depend on the face of the crystalline lattice. To investigate the kinetic anisotropy and velocity of different crystallographic faces we use the hyperbolic (modified) phase…
Computing stationary states is an important topic for phase field crystal (PFC) models. Great efforts have been made for energy dissipation of the numerical schemes when using gradient flows. However, it is always time-consuming due to the…
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…