相关论文: Droplet Free Energy Functional for the Morphology …
Martensitic transition temperature steadily decreases in Ni$_{2-x}$Fe$_{x}$Mn$_{1.5}$In$_{0.5}$ and is completely suppressed at $x$ = 0.2. Despite suppression of martensitic transition, Ni$_{1.8}$Fe$_{0.2}$Mn$_{1.5}$In$_{0.5}$ does not…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…
Semiflexible polymers in poor solvents exhibit a rich variety of collapsed morphologies, including globules, toroids, and rodlike bundles, arising from the competition between attractive interactions and chain stiffness. Computer…
We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery. Our key finding is that relaxation using forces from a learned potential yields structures with similar or…
We present a phase-field crystal (PFC) model for solidification that accounts for thermal transport and a temperature-dependent lattice parameter. Elasticity effects are characterized through the continuous elastic field computed from the…
We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's…
Kinetics of polymorphous "gamma"-"alfa" transformation in Fe is studied numerically within a model taking into account both lattice and magnetic degrees of freedom, based on first-principle calculations of the total energy for different…
We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further…
We study the melting of the pancake vortex lattice in a layered superconductor in the limit of vanishing Josephson coupling. Our approach combines the methodology of a recently proposed mean-field substrate model for such systems with the…
A density functional theory for a macroion suspension is examined, where the excess free energy corresponds to the macroion self energy arising from the polarisation of the supporting electrolyte solution. This is treated within a…
Self-encapsulated droplets floating at an oil--air interface undergo striking shape changes during evaporation, including flattening and localized loss of membrane tension leading to crumpling and wrinkling. Here we combine experiments,…
We study the structure and morphological changes of fluids that are in contact with solid composites formed by alternating and microscopically wide stripes of two different materials. One type of the stripes interacts with the fluid via…
We present a novel phase-field model development capability in the open source MOOSE finite element framework. This facility is based on the 'modular free energy' approach in which the phase-field equations are implemented in a general form…
A model is presented from which the observed morphology of the inner mitochondrial membrane can be inferred as minimizing the system's free energy. Besides the usual energetic terms for bending, surface area, and pressure difference, our…
We have studied the phase volume fraction related magnetoresistance (MR) across the first order martensite transformation (MT) of Ni44Cu2Mn43In11 alloy. Within the metastability of MT, an isothermal application of magnetic field converts…
Dynamic shape-morphing soft materials systems are ubiquitous in living organisms; they are also of rapidly increasing relevance to emerging technologies in soft machines, flexible electronics, and smart medicines. Soft matter equipped with…
We construct a mathematical model for a diffusiophoretic motion of a deformable droplet, which is floating on a liquid surface and is driven by the surface tension gradient originating from the surface concentration field of the chemicals…
A novel FFT-based phase-field fracture framework for modelling fatigue crack initiation and propagation at the microscale is presented. A damage driving force is defined based on the stored energy and dislocation density, relating…
We have recently established that a number of Dzyaloshinskii-Moriya interaction driven canted antiferromagnets or weak ferrromagnets (WFM) including hematite exhibit an ultra-slow magnetization relaxation phenomenon, leading to the…
This paper focuses on the analysis of a free energy functional, that models a dilute suspension of magnetic nanoparticles in a two-dimensional nematic well. The {\it first part} of the article is devoted to the asymptotic analysis of global…