Related papers: Free energy functionals for efficient phase field …
We propose a predictive Density Functional Theory (DFT) for the calculation of solvation free energies. Our approach is based on a Helmholtz free-energy functional that is consistent with the perturbed-chain SAFT (PC-SAFT) equation of…
A free-energy functional for a crystal proposed by Singh and Singh (Europhys. Lett. {\bf {88}}, 16005 (2009)) and which contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to…
Examining energization of kinetic plasmas in phase space is a growing topic of interest, owing to the wealth of data in phase space compared to traditional bulk energization diagnostics. Via the field-particle correlation (FPC) technique…
We report simulations on the homogeneous liquid-fcc nucleation of charged colloids for both low and high contact energy values. As a precursor for crystal formation, we observe increased local order at the position where the crystal will…
We present a detailed study on the properties of the free energy density at the high temperature by applying the principle of maximum conformality (PMC) scale-setting method within the effective field theory. The PMC utilizes the…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
Metallic films are important in catalysis, magneto-optic storage media, and interconnects in microelectronics, and it is crucial to predict and control their morphologies. The evolution of a growing crystal is determined by the behavior of…
A framework based on FFT is proposed for micromechanical fatigue modeling of polycrystals as alternative to the Finite Element method (FEM). The variational FFT approach is used with a crystal plasticity model for the cyclic behavior of the…
In this paper we propose and analyze an energy stable numerical scheme for the square phase field crystal (SPFC) equation, a gradient flow modeling crystal dynamics at the atomic scale in space but on diffusive scales in time. In…
Active soft matter frequently shows motility-induced phase separation (MIPS), where self-propelled particles condensate into clusters with an inner liquid-like structure. Such activity may also result in motility-induced crystallization…
As phase-field modeling (PFM) is booming across various disciplines and has been proven fitted for numerically modeling interfacial problems, we aim at taking a step back to revisit its fundamental validity, in the light of non-equilibrium…
The structural phase transformations of 0.7Pb(Mg1/3Nb2/3)O3-0.3PbTiO3 (PMN-30%PT) have been studied using x-ray diffraction (XRD) and neutron scattering as a function of temperature and electric field. We observe the phase transformational…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
A modification of structural phase-field crystal (XPFC) model for an arbitrary pair interaction potential is presented. Formation of 1D and 2D structures for the Lennard-Jones (LJ) potential was studied numerically. The equilibrium lattice…
Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, especially when commonly-used density functional theory (DFT)…
The phase field fracture method has emerged as a promising computational tool for modelling a variety of problems including, since recently, hydrogen embrittlement and stress corrosion cracking. In this work, we demonstrate the potential of…
Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of…
We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between accuracy and computational efficiency, showing a $\times10$…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
We implemented the derivative of the free energy functional with respect to the atom displacements, so called force, within the combination of Density Functional Theory and the Embedded Dynamical Mean Field Theory. We show that in…