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In this work, we first propose a diffuse-interface model for the freezing processes of three-phase flows in complex geometries, and the core of the model to intergratge the Navier-Stokes equations for fluid flows, a modified phase-field…
We introduce a new phase-field model which allows for simulation of incoherent solid/solid transformations. Contrary to previous models which impose coherency at the interface, the zero shear-stress condition characteristic of incoherent…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
The contribution of the smectic-nematic interface to the surface energy of a nematic liquid crystal sample is analyzed. By means of a simple model it is shown that the surface energy depends on the thickness of the region over which the…
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodynamic integration, enabling the identification of suitable…
The effect of nonequilibrium solute trapping by a growing solid under rapid solidification conditions is studied using a phase-field model. Considering a continuous steady-state concentration profile across the diffuse solid-liquid…
A key challenge for the practical application of metal halide perovskites (MHPs) is the instability of the desired perovskite phase relative to the optically non-active $\delta$ phase. To determine the phase stability, we previously…
Molecular dynamics simulation is used to study the time-scales involved in the homogeneous melting of a superheated crystal. The interaction model used is an embedded-atom model for Fe developed in previous work, and the melting process is…
Several aspects of the theory of the coexistence of phases and equilibrium forms are discussed. In section 1, the problem is studied from the point of view of thermodynamics. In section 2, the statistical mechanical theory is introduced. We…
We propose an efficient numerical method for the simulation of multi-phase flows with moving contact lines in three dimensions. The mathematical model consists of the incompressible Navier-Stokes equations for the two immiscible fluids with…
So far the problem of interface behavior upon phase transition has not yet acquired a satisfactory mathematical formulation due to a variety of the physical phenomena involved. Analytical solutions exist only for elementary problems…
Geothermal energy, a promising renewable source, relies on efficiently utilizing geothermal reservoirs, especially in Enhanced Geothermal Systems (EGS), where fractures in hot rock formations enhance permeability. Understanding fracture…
The phase-field method is reviewed from the general perspective of converting a free boundary problem into a set of coupled partial differential equations. Its main advantage is that it avoids front tracking by using phase fields to locate…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
Recent very large molecular dynamics simulations of homogeneous nucleation with $(1-8) \cdot 10^9$ Lennard-Jones atoms [Diemand et al. J. Chem. Phys. {\bf 139}, 074309 (2013)] allow us to accurately determine the formation free energy of…
We study the vicinal surface with adsorption below the roughening temperature, using the restricted solid-on-solid model coupled with the Ising model. We calculate the step tension $\gamma$ and the step-interaction coefficient $B$ by…
Sets of free energy differences are useful for finding the equilibria of chemical reactions, while absolute free energies have little physical meaning. However finding the relative free energy between two macrostates by subtraction of their…
A new diffuse interface model has been proposed in this study for simulating binary alloy solidification under universal cooling conditions, involving both equilibrium and non-equilibrium solute partitioning. Starting from the Gibbs-Thomson…
We introduce a novel approach to simulate the interaction between fluids and thin elastic solids without any penetration. Our approach is centered around an optimization system augmented with barriers, which aims to find a configuration…
Thermodynamic Integration (TI) is the state-of-the-art computational technique for accurate Gibbs free energy predictions of solids. Conventional TI schemes start from an NVT harmonic reference and require three successive corrections to…