Phase field calculations with CVM free energy for a disorder-B2 transition

2001 ◽  
Vol 312 (1-2) ◽  
pp. 50-56 ◽  
Author(s):  
Munekazu Ohno ◽  
Tetsuo Mohri
Keyword(s):  
Author(s):  
Luis Espath ◽  
Victor Calo

AbstractWe propose a phase-field theory for enriched continua. To generalize classical phase-field models, we derive the phase-field gradient theory based on balances of microforces, microtorques, and mass. We focus on materials where second gradients of the phase field describe long-range interactions. By considering a nontrivial interaction inside the body, described by a boundary-edge microtraction, we characterize the existence of a hypermicrotraction field, a central aspect of this theory. On surfaces, we define the surface microtraction and the surface-couple microtraction emerging from internal surface interactions. We explicitly account for the lack of smoothness along a curve on surfaces enclosing arbitrary parts of the domain. In these rough areas, internal-edge microtractions appear. We begin our theory by characterizing these tractions. Next, in balancing microforces and microtorques, we arrive at the field equations. Subject to thermodynamic constraints, we develop a general set of constitutive relations for a phase-field model where its free-energy density depends on second gradients of the phase field. A priori, the balance equations are general and independent of constitutive equations, where the thermodynamics constrain the constitutive relations through the free-energy imbalance. To exemplify the usefulness of our theory, we generalize two commonly used phase-field equations. We propose a ‘generalized Swift–Hohenberg equation’—a second-grade phase-field equation—and its conserved version, the ‘generalized phase-field crystal equation’—a conserved second-grade phase-field equation. Furthermore, we derive the configurational fields arising in this theory. We conclude with the presentation of a comprehensive, thermodynamically consistent set of boundary conditions.


Author(s):  
Markus Schmuck ◽  
Marc Pradas ◽  
Grigorios A. Pavliotis ◽  
Serafim Kalliadasis

We derive a new, effective macroscopic Cahn–Hilliard equation whose homogeneous free energy is represented by fourth-order polynomials, which form the frequently applied double-well potential. This upscaling is done for perforated/strongly heterogeneous domains. To the best knowledge of the authors, this seems to be the first attempt of upscaling the Cahn–Hilliard equation in such domains. The new homogenized equation should have a broad range of applicability owing to the well-known versatility of phase-field models. The additionally introduced feature of systematically and reliably accounting for confined geometries by homogenization allows for new modelling and numerical perspectives in both science and engineering. Our results are applied to wetting dynamics in porous media and to a single channel with strongly heterogeneous walls.


Author(s):  
Qingqu Zhuang ◽  
Shuying Zhai ◽  
Zhifeng Weng

In this paper, based on the Lagrange Multiplier approach in time and the Fourier-spectral scheme for space, we propose efficient numerical algorithms to solve the phase field crystal equation. The numerical schemes are unconditionally energy stable based on the original energy and do not need the lower bound hypothesis of the nonlinear free energy potential. The unconditional energy stability of the three semi-discrete schemes is proven. Several numerical simulations in 2D and 3D are demonstrated to verify the accuracy and efficiency of our proposed schemes.


2013 ◽  
Vol 25 (01) ◽  
pp. 1340018 ◽  
Author(s):  
D. V. PATIL ◽  
K. N. PREMNATH ◽  
D. DESAI ◽  
SANJOY BANERJEE

In this paper, a coupled phase-field (PF) and lattice Boltzmann method (LBM) is presented to model the multiphysics phenomenon involving electro-chemical deposition. The deposition (or dissolution) of the electrode is represented using variations of an order-parameter. The time-evolution of an order-parameter is proportional to the variation of a Ginzburg–Landau free-energy functional. Further, the free-energy densities of the two phases are defined based on a dilute or an ideal solution approximation. An efficient LBM is used to obtain the converged electro-static potential field for each physical time-step of the evolution of the PF variable. The coupled approach demonstrates the applicability of the LBM in a multiphysics scenario. The numerical validation for the coupled approach is performed by the simulation of the electrodeposition process of Cu from CuSO 4 solution.


2011 ◽  
Vol 295-297 ◽  
pp. 468-472 ◽  
Author(s):  
Jin Jun Tang ◽  
Jian Zhong Jiang ◽  
Chun Hua Tang ◽  
Da Hui Chen ◽  
Li Qun Hou

Phase-field method can be used to describe the complicated morphologies of crystal growth without explicitly tracking the complex phase boundaries. The conformation of volume free energy is very important for microstructure simulation with phase-field method. However, the conformation of volume free energy is still correspondingly simple and ideal at present. In this paper, a new conformation method of free energy is mentioned. Free energy of each phase at appointed states is calculated by Thermo-Calc software. In order to avoided calculation, free energy of each phase is fitted by multiple-point function according to sub- regular solution model. It is obtained that the free energy data and phase graph data of α phase, θ phase and L phase in the extension, temperature (791-841) K and component (0-35)Cu(at.%) with Al-Cu eutectic alloy. The new phase model is also founded, and used to calculate microstructure evolution of Al-Cu eutectic alloy.


2010 ◽  
Vol 140 (6) ◽  
pp. 1161-1186 ◽  
Author(s):  
Wolfgang Dreyer ◽  
Christiane Kraus

We study the thermodynamic consistency of phase-field models, which include gradient terms of the density ρ in the free-energy functional such as the van der Waals–Cahn–Hilliard model. It is well known that the entropy inequality admits gradient and higher-order gradient terms of ρ in the free energy only if either the energy flux or the entropy flux is represented by a non-classical form. We identify a non-classical entropy flux, which is not restricted to isothermal processes, so that gradient contributions are possible.We then investigate equilibrium conditions for the van der Waals–Cahn–Hilliard phase-field model in the sharp interface limit. For a single substance thermodynamics provides two jump conditions at the sharp interface, namely the continuity of the Gibbs free energies of the adjacent phases and the discontinuity of the corresponding pressures, which is balanced by the mean curvature. We show that these conditions can be also extracted from the van der Waals–Cahn–Hilliard phase-field model in the sharp interface limit. To this end we prove an asymptotic expansion of the density up to the first order. The results are based on local energy estimates and uniform convergence results for the density.


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