相关论文: Thermodynamic Relationships for Bulk Crystalline a…
The Euler-Lagrange equation of the phase-field crystal (PFC) model has been solved under appropriate boundary conditions to obtain the equilibrium free energy of the body centered cubic crystal-liquid interface for 18 orientations at…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential in two dimensions is studied. The interaction consists of a hard core plus an additional repulsion…
Expressions are obtained for force and couple densities and stress tensors in macroscopic models for nematic liquid crystals subjected to electric fields. The coupling between the liquid crystal orientational properties and the electric…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
The role of metastable liquid phases in vapor-crystal nucleation is studied using Density Functional Theory(DFT). The model gives a semi-quantitatively accurate description of both the vapor-liquid-solid phase diagram for both simple fluids…
Classical density-functional theory is employed to study finite-temperature trends in the relative stabilities of one-component quasicrystals interacting via effective metallic pair potentials derived from pseudopotential theory. Comparing…
In this work, a phase-field model is developed for the dendritic growth with gas bubbles in the solidification of binary alloys. In this model, a total free energy for the complex gas-liquid-dendrite system is proposed through considering…
The physical properties of a classical many-particle system with interactions given by a repulsive Gaussian pair potential are extended to arbitrarily high Euclidean dimensions. The goals of this paper are to characterize the behavior of…
Results are presented from numerical experiments aiming at the computation of stochastic phase-field models for phase transformations by coarse-graining molecular dynamics. The studied phase transformations occur between a solid crystal and…
Non-equilibrium phase coexistence is commonly observed in both biological and artificial systems, yet understanding it remains a significant challenge. Unlike equilibrium systems, where free energy provides a unifying framework, the absence…
We study the thermodynamical properties of compressed baryonic matter with strangeness within non-relativistic energy density functional models with a particular emphasis on possible phase transitions found earlier for a simple…
Liquid-gas phase coexistence in a boundary-driven diffusive system is studied by analyzing fluctuating hydrodynamics of a density field defined on a one-dimensional lattice with a space interval $\Lambda$. When an interface width $\ell$ is…
Conventional barocaloric materials typically exhibit limited operating temperature ranges. In contrast, KPF$_6$ has recently been reported to achieve an exceptional all-temperature barocaloric effect (BCE) via pressure-driven phase…
The general Ericksen-Leslie system for the flow of nematic liquid crystals is reconsidered in the non-isothermal case aiming for thermodynamically consistent models. The non-isothermal model is then investigated analytically. A fairly…
In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the…
We present a minimal model to study liquid phase separation in a fixed pH ensemble. The model describes a mixture composed of macromolecules that exist in three different charge states and have a tendency to phase separate. We introduce the…
A simple model of dimerizing hard spheres with highly nontrivial fluid-solid phase behaviour is proposed. The model is studied using the recently proposed resummed thermodynamic perturbation theory for central force (RTPT-CF) associating…
This study uses continuum thermodynamics of pure thermoelastic fluids to examine their phase transformation. To examine phase transformation kinetics, a special emphasis is placed on the jump condition for the axiom of entropy inequality,…
We present a phenomenological model based on the thermodynamics of the phase separated state of manganites, accounting for its static and dynamic properties. Through calorimetric measurements on La$_{0.225}$Pr$_{0.40}$Ca$ _{0.375}$MnO$_{3}$…
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…