Modelling, mathematical and numerical study of a solutal phase-field model

We investigate a thermodynamically consistent isothermal solutal phase-field mode1 describing the solidification of a binary alloy. The system is characterized by two variables: phase-field and concentration. The phase-field locally describes the phase state of the alloy (liquid, solid or intermediate). The evolution of these variables is described by a parabolic system with Neumann boundary conditions. After presenting the construction of the model, we investigate formal asymptotic limits when the liquid-solid interface width becomes small. Limit models are found in the form of generalized Stefan problems, which account for effects of the local interface curvature and velocity. We then introduce a finite element in space, semi-implicit Euler in time numerical scheme. The convergence of this scheme is proved thanks to the introduction of a generalized elliptic projector. We use this scheme to simulate dendritic growth in alloys, and investigate the stability of physical simulations with respect to various numerical parameters.

Modélisation des transformations de phase à l'état solide dans les aciers et application au traitement thermique par induction

Alain Jacot

In the first part of this work a comprehensive model of the continuous hardening of 3D-axisymmetric steel components by induction heating has been developed. In the model, the Maxwell and heat flow equations are solved using a mixed numerical formulation : the inductor and the workpiece are enmeshed with finite elements (FE) but boundary elements (BE) are used for the solution of the electromagnetic equations in the ambient air. This method allows the inductor to be moved with respect to the workpiece without any remeshing procedure. The heat flow equation is solved for the workpiece using the same FE mesh. For the thermal boundary conditions, a net radiation method has been implemented to account for grey diffuse bodies and the viewing factors of the element facets are calculated using a "shooting" technique. These calculations have been coupled to a metallurgical model describing the solid state transformations that occur during both heating and cooling. From the local thermal history, the evolution of the various phase fractions are predicted from TTT-diagrams using an additivity principle. A micro-enthalpy method has been implemented in the heat flow calculations in order to account for the latent heat released by the various transformations. At each time step, the local properties of the material, in particular its magnetic permeability, are updated according to the new temperatures and magnetic field. Special attention has been taken for the description of the boundary conditions associated with the water spraying below the inductor. The heat transfer coefficient has been deduced from the inverse modelling of temperatures measured at various locations of a test piece. This preliminary work has been complemented with measurements of the magnetic permeability of the 42CrMo4 steel from which the workpieces are made. This part of the study also includes dilatometric measurements for the verification of the additivity principle used in the simulation. The model has been applied to three cases of increasing complexity : induction stream heating of a steel cylinder without quenching, stream quenching of a steel cylinder and, finally, stream quenching of a non-cylindrical workpiece. The results of the simulation have been compared with experimental cooling curves, microstructures and hardness profiles. In the second part of this work, the phase transformations that occur in hypoeutectoid steels during heating have been investigated at the scale of the microstructure according to a microscopic approach. Several models have been developed in order to describe the various steps of the austenitisation process : (i) pearlite dissolution, (ii) transformation of ferrite into austenite and homogenization, (iii) grain growth in austenite. In a first approach, each step has been modeled separately. The dissolution of pearlite has been described using a two-dimensional finite element model with a deforming mesh and a remeshing procedure. The diffusion equation has been solved in austenite (γ) for a typical domain representative of a periodic structure of ferrite (α) and cementite (θ) lamellae. The α/γ and θ/γ interfaces are allowed to move with respect to the local equilibrium condition, including curvature effects via the Gibbs-Thompson coefficient. The model has been used to predict the concentration field and the shape of the interface at different stages of the pearlite dissolution. Maps representing the steady state dissolution rate as a function of the temperature and lamellae spacing have been obtained for small values of overheating. The appearance of a non-steady state regime at higher temperature has been discussed. The transformation of ferrite into austenite has been described using a pseudo-front tracking finite volume approach for solving the diffusion equation in a 1D, 2D or 3D domain. At the start of the computation, the volume is made of ferritic particles and austenitic zones resulting from the pearlite dissolution. The model allows to calculate the kinetics of the phase transformation as a function of the temperature and the initial microstructure. Although the comparison of the transformation kinetics with experimental results was quite satisfactory, it appeared that the calculated kinetics were slightly slower. This effect has been attributed to the other alloying elements which are contained in the Ck45 steel used for the experiments. This discrepancy has also been explained by a stereological effect which is due to the calculation in a 2D section instead of a 3D domain as demonstrated by a comparison of 2D and 3D simulations. The austenitic grain growth has been described with two models based respectively on a Monte Carlo technique and a mechanical approach. A methodology for obtaining a correspondence between the simulation time scale and real time has been presented and applied to the Ck45 steel. The value of the exponent n of the grain growth law d = Κ t1/n (where d is the mean diameter and t the time) has been determined for both models. The mechanical model (n=2) turned out to describe perfectly the case of normal grain growth as it occurs in liquid-gas systems. However the results of the Monte Carlo simulation (n=2.3) are in better agreement with the non-ideal behaviour of the Ck45 steel. The influence of the impurities and particles which are present in real materials should be taken into account in both models if a more quantitative agreement is to be obtained. Finally, a combined model coupling the various steps of the austenitisation process has been proposed. It allowed to show that the assumption consisting in dividing the process in three separate steps is valid in most cases. This combined model is a first attempt for a comprehensive modelling of the austenitisation process.

EPFL1997

Porosity in Aluminum Alloys

Milan Felberbaum

Porosity is one of the major defects in castings because it reduces the mechanical properties of a cast piece [1]. Porosity formation results from the effect of two concomitant mechanisms, namely solidification shrinkage and segregation/precipitation of gases [1]. A model for the prediction of microporosity, macroporosity and pipe shrinkage during the solidification of alloys has been developed at the Computational Materials Laboratory (LSMX-EPFL) [2]. This model has then been improved by taking into account the effect of various alloying elements and gases on porosity formation [3, 4, 5]. However, the modeling of two physical phenomena still needed to be improved: (i) the curvature influence and (ii) the hydrogen diffusion influence on the growth of pores. The effect of pinching, i.e. the pores are forced by the growing solid network to adopt a complex non spherical shape, induces curvature restriction to the pores. This pinching effect can be a limiting factor for the growth of pores and is too simply modeled in the model of Péquet et al. [2]. Several other pinching models exist, but a rigorous experimental study to validate either one of these models is needed. Additionally, Carlson et al. [6] have recently shown that hydrogen diffusion might also be a limiting factor for the growth of pores. In the model of Péquet et al. [2], this effect was not taken into account. This thesis is mainly aimed to (i) provide experimental results that specifically validate the pinching model developed by Couturier et al. [4], (ii) investigate the influence of hydrogen diffusion on the growth of pores and (iii) provide a new model that takes into account the pinching effect and the hydrogen diffusion influence on the growth of pores. At first, pores formed in aluminum-copper (Al-Cu) samples (cast under controlled conditions) have been analyzed using high resolution X-ray tomography. The influence of the alloy inoculant, copper content, cooling rate and initial hydrogen content on the morphology of pores has been investigated. The results show that the curvature of micropores pinched in either non-inoculated or inoculated Al-4.5wt%Cu alloys can be fairly well approximated to that of cylinders. The results also show that the pinching model must be function of (i) the volume fraction of the primary phase gα and (ii) the secondary dendrite arm spacing λ2. However, the influence of the initial hydrogen content appears to be negligible. The pinching model developed by Couturier et al. [4] accounts for these observations and their relation fits fairly well the average mean curvature value of our experimental data. A new model has been developed to calculate an effective hydrogen diffusion coefficient De(gs), that is a function of the volume fraction of solid only. For that purpose, in-situ X-ray tomography has been performed on Al-Cu alloys. For each volume fraction of solid 0.6 ≤ gs ≤ 0.9, a representative volume element of the microstructure has been obtained from the tomography data. Solid and liquid voxels being assimilated to solid and liquid nodes respectively, a hydrogen diffusion equation has then been solved numerically. Calculations have been run until steady-state was reached in order to deduce De(gs) and the simulation results were successfully compared with a new theory based on effective-medium approximations. Both approaches lead to the main conclusion that hydrogen diffusion through the solid phase cannot be neglected, unlike it is assumed in the model of Carlson et al. [6]. Next, using the pinching model of Couturier et al. [4] and the obtained De(gs), a new volume-averaged model has been developed in order to simulate the growth of pores limited by (i) the curvature of the pore phase and (ii) the diffusion of hydrogen. The results show that, although hydrogen diffusion can be a limiting factor for the growth of pores, the pinching effect has a much larger influence. Accordingly, any model for porosity prediction should carefully take into account the influence of curvature and hydrogen diffusion on the growth of pores. In order to ripen this study at a refined scale, a 2D phase-field model has been developed to describe the complex shape of a pore formed within interdendritic liquid channels [7]. The influence of the solid, which can force the pore to adopt a non-spherical shape, is taken into account through the geometry of the domain and appropriate boundary conditions. This model accounts for curvature influence and hydrogen diffusion in the liquid, two of the main aspects governing the growth kinetics of a pore. However, the model still needs to be combined with a description of the liquid flow induced by the pore growth. Basically, this model should serve as a sound basis for further developments that might lead to more sophisticated pinching models. Finally, an experimental study has been conducted in order to track the inoculant influence on the shape of pipe shrinkage. Simultaneously, pipe shrinkage calculations (using the model of Péquet et al. [2]) were performed in order to track the influence of the gs,c parameter on the shape of the pipe shrinkage. This gs,c parameter corresponds to the critical volume fraction of solid at which mass feeding stops. Comparisons between experimental and simulation results show that the gs,c parameter should be set equal to 0.6 or 0.1 for a casting simulation of an inoculated or non-inoculated alloy, respectively.

EPFL2010

Phase-field simulation of micropores constrained by the dendritic network during solidification

Alain Jacot, Hossein Meidani

A phase-field model has been developed to describe the morphology of pores constrained by a dendritic solid network, and are forced to adopt complex non-spherical shapes. The distribution of the solid, liquid and gas phases was calculated with a multiphase-field approach which accounts for the pressure difference between the liquid and the gas. The model considers the partitioning of the dissolved gas at interfaces, gas diffusion and capillary forces at the solid/liquid, liquid/gas and gas/solid interfaces. The model was used to study the influence of the dendrite arm spacing (DAS) and the solid fraction on the state of a pore. The calculations show that a pore constrained to grow in a narrow liquid channel exhibits a substantially higher mean curvature, a larger pressure and a smaller volume than an unconstrained pore. Comparisons with simple geometrical models indicate that analytical approaches show a good trend but tend to underestimate the pore curvature, in particular at high solid fractions, where pores have to penetrate the thin liquid channels. For pores spanning over distances larger than the average DAS, the simulations showed that the radius of curvature can vary between two limits, which are given by the size of the narrowest section that the pore needs to pass in order to expand and by the largest sphere that can be fitted in the interdendritic liquid. The pore curvature is therefore a complex non-monotonic function of the DAS, the solid fraction, the hydrogen content and statistical variations of the liquid channel width. (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.