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By Nils Lippmann, Ulrich Weber, Siegfried Schmauder, Jr. Mishnaevsky

"A computational approach to the optimization of fracture resistance of multiphase materials (here - high speed steels) by varying their microstructure is presented. The main points of the optimization of steels are as follows: (1) development and verification of the model: numerical simulation of crack initiation and growth in real microstructures of steels, (2) computational experiment: simulation of crack growth in different idealized quasi-real microstructures and (3) the comparison of fracture resistances of different microstructures and the development of recommendations to the improvement of the fracture toughness of steels. Numerical simulations of crack growth in real microstructures of steels and different idealized carbide distributions are carried out. On the basis of the simulations, recommendations for the improvement of high speed steel microstructures are given. It is shown that the fracture resistance of the steels is much higher for the fine than for the coarse version of the same type of microstructures.IntroductionThe purpose of this work is to develop an approach to the optimal design of multiphase materials on the basis of numerical simulation of their behaviour under mechanical loading. We suggest here the following strategy:1. Collecting input data for the simulations: taking a micrograph of a microstructure, and determining mechanical properties and failure conditions of the material constituents [1, 2],2. Simulation techniques and assumptions are tested for a real microstructure of the material: crack growth in a real microstructure is simulated and then compared with the experimental data,3. Computational experiments: different microstructures of materials are tested in the numerical model under the same loading conditions. The calculated service properties of the different microstructures are compared, and recommendations are developed. As differentiated from the ""real"" experimental techniques, the computational experiment is much cheaper and not labor- and time-consuming."

Jan 1, 2001

By Tracy Lucas, Ian Hamill

"Issues of importance in the area of continuous casting centre around product quality. This can be affected by particle inclusions transported into the mould from upstream processes and by draw-down of particles from the meniscus. Turbulence of the meniscus can increase the latter and is also detrimental to product surface quality.Suitably validated Computational Fluid Dynamics (CFD) modelling can provide the operator with an efficient tool with which to investigate the effects of changes to the design and operation of the caster and associated plant.In this paper, examples are presented of the use of the CFD software, CFX, to simulate:•,free-surface shape and turbulence in the mould using deforming meshes•,solidification in the mould using a fixed-grid, source-based method•,argon gas injection through a submerged entry nozzle using a full multiphase model•,inclusion motion and removal in tundishes using an algebraic slip model.The CFD simulations of the free surface shape are complemented by detailed Particle Image Velocimetry measurements performed on a full-size water model of a thin-slab mould and upper strand. Close agreement is demonstrated between the predictions and experiments."

Jan 1, 1999

By Yongxiang Yang

High temperature processing of raw materials in metals production and recycling often involves complex multi-phase fluid flow and heterogeneous chemical reactions at various scales. Good understanding of the process physics and chemistry is crucial for process operation and process development. The traditional scale-up process through laboratory scale ? pilot scale ? commercial scale route has been more and more complemented and partially replaced by full-scale process simulation. Computational fluid dynamics (CFD) has become a very useful simulation tool in process research and development. At the same time industrial applications challenge the CFD development with its complex transport phenomena, often in large-scale reactors with small-scale physics and chemistry. The current paper discusses the applications of CFD to a number of high temperature metallurgical and materials processing applications. The research was carried out by using commercial CFD codes as the framework, and the emphasis was given to the special efforts for the development and implementations of sub-models with process-dependent physical and chemical characteristics. To illustrate the application of CFD simulation to high temperature metallurgical processes and coupling of sub-models to the general-purpose CFD codes, five examples are given: (1) melting of aluminium scrap in a rotary furnace for recycling, (2) molten hot metal flow in a heterogeneous coke-bed of a blast furnace hearth, (3) gas flow heat and mass transfer in a submerge electric arc furnace for phosphorus production, (4) high temperature incineration of hazardous waste in a rotary kiln, and (5) transient heating of metals in heat treatment furnaces.

Jan 1, 2006

By A. Dutta, B. Devulapalli, A. Mukhopadhyay, E. W. Grald

"Computational Fluid Dynamics (CFO) has matured over the past two decades as an analysis tool for conducting virtual experiments with significant time and cost savings. It complements and reduces physical testing. CFO has penetrated the diverse materials industry in much the same way as Computer Aided Design (CAD) did more than a decade ago. As the basic numerical algorithms used in CFO have steadily improved, so have the reliability, consistency and user-friendliness improved significantly, too. Other recent trends have also contributed to the rapid growth and widespread adoption of CFO. In this presentation, CFO applications from several materials processing industries will be presented using case studies. Emphasis will be on metals, glass and semiconductor applications.IntroductionThe term materials processing covers a diverse array of industrial applications and products today. From the continuous casting of steel, to the deposition of semiconductor materials atom by atom, to the extrusion of molten polymers, materials processing applications span an incredible range of length scale, process times, pressures, temperatures and velocities. The properties of the materials themselves, in terms of density, viscosity, thermal conductivity, etc., can be complex functions of temperature, shear rate, chemical composition and time. And the processing equipment may be very complicated in geometric shape.Computational fluid dynamics (CFD), the technique of solving the governing equations of fluid motion and other related phenomena using a computer, has enjoyed widespread and rapid growth, which started in the aerospace and automotive industries. More recently, CFD has also been successfully applied to a great many materials processing problems, in spite of the challenges described in the previous paragraph. The reasons for the growing usage of CFD in materials processing are many. Using CFD to test design options and reduce the number of physical prototypes can decrease the time and cost associated with new product and process development. CFD gives insight and provides detailed predictions of operating conditions in lieu of difficult, intrusive and often expensive experimental methods. CFD can be used as an aid to scale-up processes from lab or pilot scale to full production. Troubleshooting the performance of existing equipment is often carried out with the help of CFD. Determining how an existing piece of process equipment will operate under new conditions, or with new input ,materials, is also a common task for CFD."

Jan 1, 2004

By Miguel Olivas-Martínez

A two-dimensional computational model for the hot filament chemical vapor deposition (HFCVD) process to produce diamond films is presented. The model incorporates the transport of momentum, energy, and mass inside the reaction chamber of a HFCVD reactor. The gas-phase homogeneous reactions were represented by a simplified reaction mechanism. The gas-phase transport equations were coupled to the kinetic expressions representing the catalytic dissociation of the molecular hydrogen at the filament surface and the deposition rate of the diamond film on the substrate. The computational model was solved numerically by means of a commercial software. The model predictions showed good agreement with the experimental data reported in the literature in terms of both temperature and methyl concentration profiles along the filament-substrate center distance. Examples of the potential applications of the present formulation for the design and further optimization of the HFCVD reactor are discussed.

Jan 1, 2006

By Alexandra Anderson

A computational fluid dynamic (CFD) model has been developed using ANSYS Fluent 17.0 to help identify areas of high wear within the refractory lining of a secondary lead reverberatory furnace. Once a base case simulation was validated using data from an operational furnace, areas of potentially high refractory wear were determined through the calculation of the temperature and velocity distributions within the furnace and on the hot face of the refractory lining. The CFD model was used to assess whether the predicted areas of high refractory wear could be minimized through changes burden geometry. The results showed that shape of the burden geometry greatly affected the overall flow patterns and heat transfer within the furnace.

By M. El Ganaoui, P. Bontoux

"A computational model to investigate solid/liquid phase change transitions for binary alloy under directional solidification is presented. Conservation equations are developed by using an homogeneous formulation. A second order accuracy method of time and space based on finite volume approximation has been evaluated by comparing results to spectral solution for time-dependent solutal convection developping in a melted alloy. For extended model to solid/liquid interface effects time amplification of solutal perturbation injected near the interface is described before considering solutal convection is melt.IntroductionThe enthalpy method gives a front fixing approach for energy equation without introducing coordinate transformation. The interfare position is recovered a posteriori [1]. A number of authors have extended this approach so as to include the convection phenomena within the two phase 'mushy region' [2, 3, 4, 5, 6].We have developed a time-dependent enthalpy-porosity formulation for directional solidification [4, 6, 8]. The interaction between solid and liquid phases is modelised by a Darcien type force in the phase change area. The behaviour of the melt is similar with the flow of an incompressible fluid in a porous medium. This force is proportional to the relative phase velocity. It corresponds to a damping force depending on the anisotropic permeability of the 'mushy zone'. The permeability depends on the liquid fraction and on the size of·solidification microstructures. An informative discussion of a new slant on the general approach of continuum mechanics needed to analyze the formation of mushy zone is given in [12]. The method is extended to the presence of species diffusion: the solutal Stefan condition which expresses the solute incorporation or rejection across the interface is accounted implicitly in a species equation valid in all the domain [14, 15]."

Jan 1, 2001

By Mark Cross, Andrew P. Campbell, Koulis A. Pericleous

"Computational Fluid Dynamics (CFD) modelling is being used to simulate the freeze layers formed within direct smelting processes. There has been some concern whether water-cooled elements can withstand the p~ocess conditions and in particular abnormal cases where they may be splashed in molten metal.To validate the models being developed, two cases from literature have been modelled for solidification and stress analysis. The solidification case is presented in detail and is for hot molten metal flowing through a cylindrical pipe. The walls are at a temperature below the melting point for the metal. The resulting solid (or freeze) layer is within 3% of the value calculated by Sampson & Gibson9 •Preliminary modelling of the refractory-slag interactions is presented. Although three basic mechanisms: Penetration; Corrosion; and Erosion will eventually be modelled, only the penetration is considered here. The corrosion mechanism is to be modelled by tracking the time that the penetrated refractory is at the required temperature.Future work, after adding all the required physics, will focus on the modelling of a water-cooled element placed lower in the smelter. Process perturbations will be simulated to examine what these elements will withstand."

Jan 1, 2001

By M. Cross

Heap leaching presents a complex physico-chemical process to model and a significant challenge to develop a comprehensive model enabling reliable predictions of heap behavior over the long term. A computational modeling framework is described for the analysis of multi-phase flows in reactive porous media suitable for tracking metals recovery, for example, in heap leaching and environmental recovery processes. This modeling framework employs appropriately formulated, parameterized, and solution procedures to capture: 1) liquid and gas flow through heterogeneous porous media subject to variably saturated flow conditions, 2) the complex and dynamically changing nature of the porous media structure, 3) the transport of reactants and products of reaction, 4) the simultaneous mass and heat transfer, and 5) the role of bacteria as a catalyst for reactions. A second class of challenges to accurately model heap processes is to identify and then capture all the process data to characterize the reactivity of particular ores, the mine planning for the construction of the heap, leach schedules, meteorological data, etc. The objective of this paper is to outline these challenges and to describe a modeling framework that can cope with arbitrarily complex geometries and provide tools for rapid and accurate process assessment.

Jan 1, 2006

By Mark Cross, Diane McBride, Nick Croft

Extractive metallurgical processes rate amongst the most complex from the perspective of computational modeling. They typically involve multi-phase and multi-component fluid flow in very complex geometries, heat transfer driven by a number of interacting phenomena, solidliquid- gaseous phase change and mass transfer together with complex thermodynamics and associated chemical reactions. Beyond the model building itself, key challenges have always involved being able to identify the phenomena present together with interactions to characterize processes and experimental laboratory and plant data to parameterize the arising models – it is in this milieu, which require considerable process understanding and subtlety of thought, that David Robertson has made his contributions. We will review the achievements, over the last couple of decades, in computational modeling of extractive metallurgical processes and address some of the remaining challenges to enable simulation based process design, as we move through the 21st century.

Jan 1, 2014

By A. J. Williams, T. N. Croft, M. Cross

"The computational modelling of extrusion and forging processes is now well established. In this work a novel approach is described which utilises finite volume methods on unstructured meshes. This technique can be used to solve simultaneously for fluid flow, heat transfer and non-linear solid mechanics and their interactions. The approach involves the solution of free surface non-Newtonian fluid flow equations in an Eulerian context to track the behaviour of the workpiece and its extrusion/forging, and the solution of the solid mechanics equations in the Lagrangian context to predict the deformation/stress behaviour of the die. Some preliminary examples of this approach will be discussed.IntroductionThe computational modelling of extrusion and forging processes is now well established. Within the last 20 years the finite element method has become the most commonly used technique to simulate metal forming processes [1]-[4]. The Lagrangian and Eulerian type of formulation have been the two major approaches to this problem.Lagrangian methods are efficient and suitable for handling non-linear problems in which small strains prevail, boundary conditions do not change with the course of deformation, and where mesh distortion is not a critical factor in the analysis. Unfortunately, the above points are essential to any accurate metal forming analysis. The problems of mesh distortion and element entanglement pose a serious drawback on the use of such methods. Some automatic remeshing techniques have been developed for Lagrangian finite element analyses of metal forming problems [5]-[7]. However, these methods are not robust and efficient enough to remedy the mesh distortion problems in general. An alternative is to update the mesh manually but this is not always possible, and even when it is feasible it involves major interaction by the user. In addition, remeshing is usually applied to the whole domain which is not necessary and increases CPU time. The complexities associated with remeshing also affect the ability to parallelise the code."

Jan 1, 2001

By M Philip Schwarz

"This paper reviews the status of computational modelling of a variety of common metals reduction processes, namely the blast furnace, rotary kiln and fluidised bed, and one new process not yet commercialised, namely smelting-reduction as in the HIsmelt Process. In each case, the last decade has seen the emergence of the capability to simulate the processes using multi-phase reacting computational fluid dynamics techniques. In some cases this capability is still in the process of being developed, and the next few years will see the maturing of the modelling techniques. As they become established, it will be possible to apply them to further refine the older technologies such as blast furnaces and rotary kilns, and assist in the optimisation, commercialisation and acceptance of the newer technologies such as fluidised bed and molten bath reduction. The development of a computational fluid dynamic model of bath smelting-reduction is described in some detail to illustrate how a large number of complex and interacting phenomena can be successfully simulated within a CFD framework. IntroductionPyrometallurgical reduction processes, such as the iron blast furnace, have become increasing more sophisticated through the centuries, so that today they are often highly efficient. There are continuing pressures, however, to refine existing processes and develop new ones. The imperatives are often economic, given that the long-term trend in the price of metals is always downward. In recent times, there has been the additional need to improve the environmental impact of metal production. Given that they almost inevitably require the use of carbon, metal reduction processes are large sources of greenhouse gases, and even a relatively small improvement in efficiency can be valuable in reducing CO2 production. Local environmental issues, such as the need to control of particulate emissions, are also driving incremental improvements in equipment.In addition to the economic and environmental drivers mentioned above, new process development is also being driven by the need to process new ores, and the need to produce unrefined metal in a form more compatible with alternative routes for downstream processing. An example of the latter is the production of DR! (Direct Reduced Iron) as a feed for EAF Electric Arc Furnace) in mini-mills.Further improvement of processes that have already been honed by continual plant experimentation over many years is not an easy task. To deliver further gains in efficiency, throughput, or product quality requires a highly sophisticated tool: one such tool· is computational modelling."

Jan 1, 2001

"Many industrial processes involve materials that are subject to temperature change and thermal stress. Examples range from the casting of large metallic products to the cooling and reliability of small electronic components. Thermally induced stress is a major concern as it can lead to material damage and product failure. Material properties, thermal and mechanical, and process conditions such as the size and location of a feeder in metals casting, or the power dissipation in a computer chip, will govern the magnitude of these stresses. Temperature may also be influenced by fluid flow, for example, the airflow over a computer chip in a laptop will govern the rate of heat extraction, hence the temperature gradients in the chip and the evolving thermal stresses.This paper provides details on the governing equations for heat transfer (temperature) and solid mechanics (stress), their degree of coupling, and the numerical techniques used to solve them. Three examples are discussed to illustrate the use thermomechanical modelling. These also provide an insight into the degree of coupling required between the equations. The first example, involves thermal cycling of electronic components where a prescribed temperature field is applied. As temperature is known, this example only requires the solution of the stress equation. The second example also involves the modelling of an electronic component where the temperature field is also calculated. In both of these examples, the stress calculation is dependent on the temperature field, but the temperature calculation is not dependent of the solution of the stress equation (one-way coupling). The final example provides details on modelling the metals casting process. Both the temperature and stress equations are solved but, unlike the previous two examples, in this case the temperature field is dependent on the results from the stress calculation (two-way coupling)."

Jan 1, 2001

By M. Cowling, S. Kumarl, A. W. Piper, R. A. Forsdick, C. Bailei, M. Patell

"The lead-refining process takes place in hemispherical vessels called kettles. In these kettles, lead-bullion is mixed at a certain temperature to remove impurities from the melt. This paper presents steps in a novel method for calculating vortex shape and flow field in the refining kettle using Computational Fluid Dynamics (CFD). First of all a two-dimensional axisymmetric model is used to calculate the vortex shape at the liquid-air interface. Here action of impellers and baffles are accounted for by adding source and sink terms to the appropriate momentum equations. The model includes Yolume of Fluid (YOF) method to predict the shape of interface deformation, i.e. vortex. This strategy reduces the computationally intensive three-dimensional transient simulations to a more efficient two-dimensional model. The calculated vortex shape is then used to regenerate a full three-dimensional grid. This grid is used to carry out steady-state simulation using the standard multiple-reference-frame method of impeller-fluid-baffle interaction within the commercial code Fluent. Simulation results for both stages of the development are compared with experimental data.IntroductionOne of the most important steps in Lead Refining process is impeller stirred mixing of Lead Bullion in hemispherical vessels. During this process, the melt is treated with one or more reagents in order to remove impurity elements such as copper, antimony, silver and bismuth. These impurities react selectively with the reagents and float to the melt surface in the form of a powdery layer, which is then skimmed for further processing. Figure-! shows (a) the lead refining kettle and (b) the schematic representation of involved flow pattern. Stirring of the lead bath using specific impeller designs, which creates a central vortex, provides a mechanism for draw-down and dispersion of the buoyant reactants. Clearly, effective control of the impeller generated vortex and flow pattern is crucial to achieving efficient operating conditions."

Jan 1, 2001

By Laurentiu Nastac, Ruslan Mudryy

"This paper investigates the solidification of cast energetic materials. An active cooling and heating (ACH) technology and a mechanical vibration (MV) technology were applied to achieve unidirectional solidification during casting and to reduce cracks, gas pores, and shrinkage defects. The design parameters of these technologies were developed via Computational Fluid Dynamics (CFD) modeling and thermal stress analysis. Concerning the ACH technology, the number of cooling/heating sections and their temperature profiles and time sequences were optimized based on the thermo-physical properties of the energetic material as well as the riser and mold diameter, thickness and type. The ACH technology will also decrease the thermal stresses during casting of energetic materials and therefore minimize the formation of potential cracks that may form during the casting process. The MV technology will help to remove air entrapped during pouring process and decrease the detrimental gap size between the projectile and the solidified energetic material.IntroductionCasting processes are widely employed in the manufacture of products with intricate shapes and, in particular, in applications where the material of the final product is sensitive to machining. It is especially useful in processing of energetic materials. The cooling conditions applied in the casting process can affect the quality of the final cast in terms of void formation, residual stress distributions, and mold separation. Substantial shrinkage is also observed due to the density change upon solidification [1-3]. Residual stresses are known to be closely related to the formation of cold cracks and hot tears during casting. The formation of a gap between the mold and the cast material is of critical importance due to its deleterious effect on heat removal and on crack formation. In the casting of energetic materials all these defects can significantly impair the detonation velocity, Gurney energy, and insensitive munitions characteristics of the formulation, and lead to catastrophic accidents in explosives handling [ 4-5]. Imposition of carefully controlled cooling condition is thus critical in optimizing the cast quality that could help avoid such destructive effects."

Jan 1, 2013

By Hongfa Hu, Stavros A. Argyropoulos

"This paper describes a mathematical model which simulates numerically reaction driven fluid flow phenomena. The driving force of this reaction is an exothermic heat of mixing. In addition, the model predicts the heat and mass transfer phenomena where both heat source and heat sink co-exist in close proximity. The heat source is generated by an exothermic reaction. The heat sink is formed by a moving boundary such as the melting of a solid. This type of phenomena occur quite often in various metal processing operations in which exothermic additions are immersed in liquid metals. The model is based on the SIMPLER algorithm and uses an enthalpy method to predict the fluid flow, temperature, and concentration fields. The results indicate that the exothermic mixing reaction was responsible for an abrupt rise in temperature around the moving boundary. The intensity of this reaction was also found to be responsible for the enhanced convection of fluid and the acceleration of the moving boundary. The modelling results were also verified by experimental work which included velocity and temperature measurements in a low temperature physical model. IntroductionAlloying additions are used extensively in the treatment of liquid metals during metallurgical processes. The alloying additions introduced into liquid metals can be classified into various classes, each of which follows its own route[l]. As a major group, the exothermic additions follow two different steps during their assimilation into liquid metals. In the first step, upon immersion, a metal shell solidifies around such additions, and then melts back. At this point, the second step commences. During this second step, due to the mixing of the addition with a liquid metal, an exothermic reaction occurs, which liberates large amounts of heat, resulting in an enhanced convection in the liquid metal surrounding the addition."

Jan 1, 1994

By F. Michael Hosking

Modeling of a furnace brazing process is described. The computational tools predict the thermal response of loaded hardware in a hydrogen brazing furnace to programmed furnace profiles. Experiments were conducted to validate the model and resolve computational uncertainties. The results from selected furnace simulations and measured thermal events were compared. Critical boundary conditions that affect materials and processing response to the furnace environment were determined. "Global" and local issues (i.e., at the furnace/hardware and joint levels, respectively) are discussed. The ability to accurately simulate and control furnace conditions is examined.

Jan 1, 1998

By A. J. Paul, K. O. Yu

"Today, foundries are moving towards the use of models and design tools to gain a competitive advantage in producing castings of high desired quality. This leads to a growing alliance between foundries, software developers and researchers seeking to model, visualize and understand the phenomena taking place during the casting process. In addition, there is a need to develop affordable techniques to produce parts in small lot sizes. This leads to the development of a Flexible Manufacturing System consisting of: (1) up-front computer-aided engineering; (2) computer integrated proto typing with solid freeform fabrication; and (3) fabrication of the actual mold and related equipment to cast the part.This paper discusses some of the developments that are taking place today in the areas of modeling the physical phenomena during the casting process as well as towards developing a Flexible Manufacturing System for producing cast parts. Areas that require most work involve prediction of defects and mechanical properties using simplified analyses. In addition, electronic data sharing for collaborative engineering between geographically dispersed team members is also discussed. Case studies are presented showing successes as well as failures.IntroductionCasting, one of the oldest forms of metalworking, has recently seen a flurry of developments in the area of solidification modeling. These developments have come about after the realization that, in order to stay competitive, foundries need to reduce their scrap rate and production costs, and increase casting quality. Even though this is not new knowledge for foundry engineers, the tools to help them achieve this goal are just being developed and put in place for use by foundries. Several state-of-the-art software packages are currently available to analyze the solidification behavior in complex shaped castings. These packages make use of several different approaches for solving the various problems associated with casting processes. The overall architecture of a comprehensive solidification modeling system is shown in Figure 1."

Jan 1, 1994

By C. D. Seybert, J. W. Evans

"The elimination of convection is essential in experimental investigations of diffusive transport (of heat and matter) during solidification. This paper describes an investigation of an approach whereby a magnetic field gradient is applied to a electrically non-conducting diamagnetic liquid. A magnetic body force then arises which is dependent on the volume susceptibility of the liquid and thereby on the density. With the field gradient aligned vertically and of correct magnitude, the variation of gravitational body forces due to density variations (arising from temperature variations, for example) can be counterbalanced by a variation in magnetic body force.Preparatory to a study of convection control in diamagnetic liquids, PN measurements have been made of the convection occurring during the solidification of water. A peculiar flow arises because of the density maximum at 4°C. Modeling of the flow the steady-state solidification of water in an extremely high field magnet at the NHMFL indicates that flow can be significantly reduced, but it is suggested that, due to field gradient variations within the cell, flow cannot be completely halted. INTRODUCTIONNatural convection is inherently a part of terrestrial solidification. Density-based convection during solidification, due to gradients of temperature and/or concentration, has a significant effect on a material's properties. The design of products with specific material characteristics has required the development of many processes to control convection (such as in the growth of semiconductor crystals, and electromagnetic stirring in steel casting). The expansion of fundamental knowledge about the process of solidification requires collecting data in the absence of density-based convection, while most of science's solidification data (and thus the equations that science has fitted to those data) have been obtained under the influence of gravity. Only relatively recently, through clever experimental design (e.g., drop towers, high altitude parabolic flights, and space laboratories), have investigators been able to study solidification in an environment with ""micro-gravity""."

Jan 1, 2001

By Jie E. Zhou, Yu U. Wang

"Development of crystallographic texture in polycrystals during templated grain growth process is studied by phase field modeling and computer simulation. To characterize the grain texture development, X-ray diffraction peak intensities are computed for the evolving grain structures as simulated by the phase field model, based on which Lotgering factor is further calculated as a quantitative measurement of uniaxial texturing. While the phase field modeling allows direct comparison between simulated grain structures and experimental microscopy observations, the computational diffraction allows convenient correlation between computer simulation and experimental X-ray diffraction characterization. The latter feature is especially desirable, since microscopy experiments normally require more efforts than X-ray diffraction, and diffraction is usually the preferred choice for material characterization.IntroductionThe properties of individual grains in polycrystals are generally anisotropic, while untextured polycrystalline materials with random grain orientations exhibit isotropic macroscopic properties that are independent of directions. In order to achieve anisotropic response in polycrystals, crystallographic texturing of grains is required [1]. Texture refers to the collective distribution of grain orientations towards preferred orientation in a polycrystal. To develop texture, special processing routes are needed, such as templated grain growth (TGG) for uniaxial texture [2]. TGG has been shown to provide uniaxial texture in wide variety of materials. For example, [001]-textured ferroelectric polycrystalline ceramics have been fabricated by TGG process, which exhibit enhanced piezoelectric properties [3]. Such highly textured polycrystalline materials offer better cost-performance ratio than single crystals. Thus, texture development in polycrystals is of technological importance for material applications.In this computational work, grain texture development in polycrystals during TGG process is studied. Grain structure evolution is simulated by phase field model, X-ray diffraction peak intensities for the evolving grain structures are computed, and Lotgering factor is calculated to quantitatively measure the development of uniaxial texturing. The phase field modeling allows direct comparison between simulated grain structures and experimental microscopy observations using imaging techniques such as scanning electron microscopy or optical microscopy. The computational diffraction allows convenient correlation between computer simulation and experimental X-ray diffraction characterization. The latter feature is especially desirable, because microscopy experiments normally require more efforts than X-ray diffraction, thus diffraction is usually the preferred choice for material characterization."

Jan 1, 2014