Search results for "SPINODAL DECOMPOSITION"
showing 10 items of 76 documents
Ab initio thermodynamic study of (Ba,Sr)(Co,Fe)O3 perovskite solid solutions for fuel cell applications
2013
(Ba,Sr)(Co,Fe)O3 (BSCF) perovskite solid solutions are promising materials for solid oxide fuel cell cathodes and oxygen permeation membranes. Cathode performance strongly depends on the morphology of these materials remaining as a single phase or two-phase mixture. Combining ab initio calculations of the atomic and electronic structure of different supercells with thermodynamics of solid solutions, we have constructed and discussed phase diagrams of several important BSCF chemical compositions. It is demonstrated that in BSC cobaltite solid solution the spinodal decomposition may occur already at relatively low temperatures, while ferrite (BSF and SCF) solid solutions decompose at relative…
Atomistic Theory of the Growth Mode for a Thin Metallic Film on an Isulating Substrate
2002
We have developed a novel theory for predicting the growth mode of a thin metallic film on an insulating substrate. Our theory combines ab initio electronic structure calculations for several ordered metal/insulator interfaces with varying metal coverage, with a thermodynamic method known in the theory of alloys. We illustrate this approach for an Ag film deposited on a MgO(001) substrate. Ab initio Hartree-Fock calculations predict a high mobility of adsorbed silver atoms on the perfect magnesia surface even at low temperatures. Our theoretical analysis clearly demonstrates that the growth of metal islands is predominant at the initial stage of silver deposition on MgO, which agrees with t…
Equilibrium phase behavior of polyethylene oxide and of its mixtures with tetrahydronaphthalene or/and poly(ethylene oxide-block-dimethylsiloxane)
2002
Liquid/solid and liquid/liquid (LL) transition temperatures were measured by means of an automated device that monitors the light passing through the systems as a function of T at different constant cooling or heating rates q. For pure polyethylene oxide (PEO) crystallization and melting temperatures depend on |q|0.3 and become identical at the equilibrium transition temperature Tm=61.0 °C in the limit of infinitely slow cooling/heating. The reduction of Tm for PEO dissolved in tetrahydronaphthalene (THN) yields information on the Flory–Huggins interaction parameter ξ between these two compounds; ξ results negative and decreases markedly with rising polymer concentration. A tentative explan…
Simulation of Order-Disorder Phenomena and Diffusion in Metallic Alloys
1991
The application of the Monte Carlo method to lattice-statistics problems in metallurgy is reviewed. Examples are given for the prediction of phase diagrams from simple model assumptions for effective interatomic potentials and for the calculation of parameters describing long- and short-range order, ordering energy, etc., both for face-centered cubic (fcc) and body-centered cubic (bcc) lattices. Applications to real systems such as Cu—Au and Fe—Al alloys are discussed.
Influence of a continuous quenching procedure on the initial stages of spinodal decomposition
1986
Instead of the standard assumption in the theory of phase separation where an instantaneous quench from an initial equilibrium state to the final state in the two-phase region is assumed, we consider the more realistic situation that the change of the external control parameter (e.g. temperature) can only be performed with finite rates. During the initial stages of spinodal decomposition the system then has some “memory” of the states intermediate between the initial and the final one. This influence of the finite quench rate in continuous quenching procedures is studied within the linearized theory of spinodal decomposition, with the Langer-Baron-Miller decoupling, and with Monte Carlo sim…
Preparation of polymeric foams with a pore size gradient via Thermally Induced Phase Separation (TIPS)
2015
Abstract Foams with a pore size gradient are promising materials for tissue engineering applications where a complex architecture involving morphological variations in space must be mimicked, e.g. in bone tissue repair. In this paper, a technique to obtain a porous scaffold with a pore size gradient is presented. The preparation procedure is based on Thermally Induced Phase Separation (TIPS), by imposing a different thermal history on the two sides of a polymeric solution. In this way, a gradient in thermal history is produced, which will generate a pore size monotonously varying along scaffold thickness. By controlling some parameters easy to manipulate, such as demixing temperature and/or…
Interdiffusion in blends of polystyrene and polymethylstyrene studied by light scattering after temperature jumps across the phase boundary
1992
Abstract We describe a simple light scattering set-up for measuring interdiffusion coefficients D in polymer blends by generating spinodal decomposition and subsequent dissolution after temperature jumps across the phase boundary. In blends of polystyrene and polymethylstyrene (random copolymer of 60% m-methylstyrene and 40% p-methylstyrene) D values were obtained between 10−11 and 10−15 cm2s−1 at temperatures up to 50 K above the upper critical solution temperature. The results are discussed in relation to tracer diffusion in the same system.
Mechanisms for the Dynamics of Phase Transformations
1984
An introductory review of the dynamics of (first- order) phase transitions is given. Concepts describing the initial stages of the transition, such as nucleation, spinodal decomposition (in the case of unmixing) are introduced, and their validity is critically discussed. The theoretical results are compared to recent computer simulations and pertinent experiments. Then the scaling concepts describing the late stages of domain growth are discussed, and open problems are outlined.
Concurrent molecular dynamics simulation of spinodal phase transition on transputer arrays
1990
Abstract We describe a concurrent implementation on cost-effective transputer arrays of a molecular dynamics program to efficiently simulate physical systems consisting of thousands of mobile particles with an interaction range much shorter than the system dimensions. This program, which uses a geometric decomposition strategy and includes a distributed dynamic load balancer, has been extensively tested by simulating the two-dimensional spinodal phase separation of a large Lennard-Jones system.
Curvature dependence of surface free energy of liquid drops and bubbles: A simulation study.
2010
We study the excess free energy due to phase coexistence of fluids by Monte Carlo simulations using successive umbrella sampling in finite LxLxL boxes with periodic boundary conditions. Both the vapor-liquid phase coexistence of a simple Lennard-Jones fluid and the coexistence between A-rich and B-rich phases of a symmetric binary (AB) Lennard-Jones mixture are studied, varying the density rho in the simple fluid or the relative concentration x_A of A in the binary mixture, respectively. The character of phase coexistence changes from a spherical droplet (or bubble) of the minority phase (near the coexistence curve) to a cylindrical droplet (or bubble) and finally (in the center of the misc…