相关论文: Microscopic Treatment of Solute Trapping and Drag
This paper studies how solute segregation and its relationship to grain boundary energy in binary alloys is captured in the phase field crystal (PFC) formalism, a continuum method that incorporates atomic scale elasto-plastic effects on…
In this study we have incorporated two time scales into the phase field crystal model of a binary alloy to explore different solute trapping properties as a function of crystal-melt interface velocity. With only diffusive dynamics, we…
The design of polycrystalline alloys hinges on a predictive understanding of the interaction between the diffusing solutes and the motion of the constituent crystalline interfaces. Existing frameworks ignore the dynamic multiplicity of and…
The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation…
We present a novel phase-field approach for investigating solute segregation in a moving grain boundary. In our model, the correct choice of various parameters can control the solute-grain boundary interaction potential, resulting in…
Numerous experimental data on the rapid solidification of binary systems exhibit the formation of metastable solid phases with the initial (nominal) chemical composition. This fact is explained by complete solute trapping leading to…
Using density functional theory we calculate the density profiles of a binary solvent adsorbed around a pair of big solute particles. All species interact via repulsive Gaussian potentials. The solvent exhibits fluid-fluid phase separation…
Phase field crystal (PFC) models constitute central tools for a microscopic understanding of the dynamics of complex systems in soft matter physics. They have found widespread application in the modeling of the uniaxial orientational…
We calculate the drag coefficient of a spherical particle suspended in a near-critical binary fluid mixture. To capture the scaling behavior associated with critical adsorption in the strong adsorption regime, we employ the framework of…
This paper presents a numerical study of flow through static random assemblies of monodisperse, spherical particles. A lattice Boltzmann approach based on a two relaxation time collision operator is used to obtain reliable predictions of…
The phase field crystal (PFC) approach extends the notion of phase field models by describing the topology of the microscopic structure of a crystalline material. One of the consequences is that local variation of the interatomic distance…
We apply the macroscopic fluctuation theory to analyze the long-time statistics of the position of a tracer in the dense and the dilute limits of diffusive single-file systems. Our explicit results are about the corresponding large…
The recently developed Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) is investigated for a wide range of model parameters including the parameter m representing the chain length and the thermodynamic temperature T and…
Microparticles migrate in response to gradients in solute concentration through diffusiophoresis and diffusioosmosis. Merging streams of fluid with distinct solute concentrations is a common strategy for producing a steady concentration…
The microscopic theory of atomic diffusion kinetics is used for f.c.c. substitutional solid solutions. Within this approach, the short-range order relaxation is due to the atomic migration. Experimental data on the time dependence of…
We study suspensions of oblate rigid particles in a viscous fluid for different values of the particle volume fractions. Direct numerical simulations have been performed using a direct-forcing immersed boundary method to account for the…
We derive a phase field crystal model that couples the diffusive evolution of a microscopic structure with the fast dynamics of a macroscopic velocity field, explicitly accounting for the relaxation of elastic excitations. This model…
Solute trapping is an important phenomenon in rapid solidification of alloys, for which the continuous growth model (CGM) is a popular sharp interface theory. Using matched asymptotic analysis, we show how to quantitatively map the sharp…
Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…
Explicit analytical expressions for the drag and diffusion coefficients of a spherical particle attached to the interface between two immiscible fluids are constructed for the case of a small viscosity ratio between the fluid phases. The…