相关论文: A Sublattice Phase-Field Model for Direct CALPHAD …

We use the finite-size density-matrix-renormalization-group (FSDMRG) method to obtain the phase diagram of the one-dimensional ($d = 1$) extended Bose-Hubbard model for density $\rho = 1$ in the $U-V$ plane, where $U$ and $V$ are,…

A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…

We examine the zero and finite temperature phase diagrams of soft-core bosons of the extended Bose-Hubbard model on a square optical lattice. To study various quantum phases and their transitions we employ single-site and cluster Gutzwiller…

We revisit the phase diagram of Rokhsar-Kivelson models, which are used in fields such as superconductivity, frustrated magnetism, cold bosons, and the physics of Josephson junction arrays. From an extended height effective theory, we show…

Based on the short-time dynamic scaling form, a novel dynamic approach is proposed to tackle numerically the Kosterlitz-Thouless phase transition. Taking the two-dimensional XY model as an example, the exponential divergence of the spatial…

We introduce a group-theoretical extension of the Dicke model which describes an ensemble of two-level atoms interacting with a finite radiation field. The latter is described by a spin model whose main feature is that it possesses a…

A recently introduced recurrence-relation ansatz applied to the Fermi-Hubbard model gives rise to a soluble model and here is used to calculate several thermodynamic observables. The constraint of unit density per site, density = 1, is…

A new approach is developed for computational modelling of microstructure evolution problems. The approach combines the phase-field method with the recently-developed laminated element technique (LET) which is a simple and efficient method…

The Thermofield Dynamics (TFD) formalism is considered. In this context, a Lorentz-breaking scalar field theory is introduced. In contrast to the Matsubara formalism, the best-known approach to introducing the temperature effect, TFD is a…

Superfluidity is a generic feature of various quantum systems at low temperatures and it is in particular important for the description of dynamics of low energy nuclear reactions. The time-dependent density functional theory (TDDFT) is, to…

The present work proposes an approach for fluid-solid and contact interaction problems including thermo-mechanical coupling and reversible phase transitions. The solid field is assumed to consist of several arbitrarily-shaped, undeformable…

Thermofield dynamics has proven to be a very useful theory in high-energy physics, particularly since it permits the treatment of both time- and temperature-dependence on an equal footing. We here show that it also has an excellent…

The magnetic ground state phase diagram of the ferromagnetic Kondo-lattice model is constructed by calculating internal energies of all possible bipartite magnetic configurations of the simple cubic lattice explicitly. This is done in one…

The framework to approach quasi-classical dynamics in the electronic ground state is well established and is based on the Kubo-transformed time correlation function (TCF), being the most classical-like quantum TCF. Here we discuss whether…

We compare time-dependent solutions of different phase-field models for dendritic solidification in two dimensions, including a thermodynamically consistent model and several ad hoc models. The results are identical when the phase-field…

Laser Powder Bed Fusion (L-PBF) is a widely adopted additive manufacturing process for fabricating complex metallic parts layer by layer. Effective thermal management is essential to ensure part quality and structural integrity, as thermal…

We develop and analyse the first second-order phase-field model to combine melting and dissolution in multi-component flows. This provides a simple and accurate way to simulate challenging phase-change problems in existing codes.…

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…

A common paradigm used in the construction of equations of state is to decompose the thermodynamics into a superposition of three terms: a static-lattice cold curve, a contribution from the thermal motion of the nuclei, and a contribution…

The motion of microstructural interfaces is important in modeling materials that undergo twinning and structural phase transformations. Continuum models fall into two classes: sharp-interface models, where interfaces are singular surfaces;…