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

In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case study. Using a parameter sampling approach based on the Bayesian Error Estimation…

The temperature-dependent composition and phase formation during physical vapor deposition (PVD) of Mg-Ca thin films is modelled using a CALPHAD-based approach. Considering the Mg and Ca sublimation fluxes calculated based on the vapor…

We introduce a thermofield-based formulation of the multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method to study finite temperature effects on non-adiabatic quantum dynamics from a non-stochastic, wave-function…

Conventional methods for modeling thermocatalytic systems are typically based on the Kohn-Sham density functional theory (KS-DFT), neglecting the inhomogeneous distributions of gas molecules in the reactive environment. However, industrial…

This paper presents an innovative method using Latent Diffusion Models (LDMs) to generate temperature fields from phase indicator maps. By leveraging the BubbleML dataset from numerical simulations, the LDM translates phase field data into…

Sintering is a pivotal technology for processing ceramic and metallic powders into solid objects. A profound understanding of microstructure evolution during sintering is essential for manufacturing products with tailored properties. While…

We extend the coupled-cluster method to correlated quantum dynamics of both closed and open systems at finite temperatures using the thermo-field formalism. The approach expresses the time-dependent density matrix in an exponential ansatz…

A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…

The reliability of any day-to-day material is critically dictated by its properties. One factor which governs the behaviour of a material, under a given condition, is the microstructure. Despite the absence of any phase transformation, a…

This work introduces PhaseForgePlus -- a computationally efficient, fully open-source workflow for physically-informed CALPHAD model generation and parameter fitting. Using the Pt-W system as an example, we show that the integration of…

We present a phase-field model based on the Cahn-Hilliard equation to investigate the properties of phase separation in DNA nanostar systems. Leveraging a realistic free-energy functional derived from Wertheim theory, our model captures the…

In this paper the development of a physically consistent phase-field theory of solidification shrinkage is presented. The coarse-grained hydrodynamic equations are derived directly from the N-body Hamiltonian equations in the framework of…

Employing the Ginzburg-Landau phase-field theory, a new coupled dynamic thermo-mechanical 3D model has been proposed for modeling the cubic-to-tetragonal martensitic transformations in shape memory alloy (SMA) nanostructures. The…

A thermodynamically consistent multiphase phase-field approach for stress and temperature-induced martensitic phase transformation at the nanoscale and under large strains is developed. A total of N independent order parameters are…

A generalized Fermi-Bose mapping method is used to determine the exact ground states of six models of strongly interacting ultracold gases of two-level atoms in tight waveguides, which are generalizations of the Tonks-Girardeau (TG) gas (1D…

We investigate non-equilibrium phase transitions for driven atomic ensembles, interacting with a cavity mode, coupled to a Markovian dissipative bath. In the thermodynamic limit and at low-frequencies, we show that the distribution function…

The phase diagram of an SU(2)_L x SU(2)_R lattice Higgs-Yukawa model with finite lambda is constructed using mean field theory. The phase diagram bears a superficial resemblance to that for infinite lambda, however as lambda is decreased…

We study the phase-locking transition of two coupled low-dimensional superfluids, either two-dimensional superfluids at finite temperature, or one-dimensional superfluids at zero temperature. We find that the superfluids have a strong…

This work deals with numerical simulation of water freezing and thawing in a complex three-dimensional geometry of a porous medium. The porous structure is represented by a virtual container filled with glass beads. Phase transition…

Pairwise particle-exchange model on a linear lattice is solved exactly by a new rate-equation method. Lattice sites are occupied by particles A and B which can exchange irreversibly provided the local energy in reduced. Thus, the model…