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Tracer gases are an effective method for assessment of mine ventilation systems, but their dispersion characteristics can differ substantially as ventilation parameters, such as flow path and velocity, vary. This research utilizes Computational Fluid Dynamics (CFD) to model a simplified full scale model mine, details a sensitivity study examining mesh size for an underground coal mine simulation, and examines gas dispersion parameters to determine the optimal model methods for simulation of tracer gases in underground coal mines. These models can be used to determine how a given tracer gas profile might be generated in a mine or areas of a mine that are not accessible, for example, immediately following a mine disaster. Accurate simulation scenarios can allow for the remote determination of the status of the ventilation network, but the sensitivity of the simulation at mine scale must be carefully examined.

Jan 1, 2012

By Jürgen F. Brune, Liming Yuan, Alex C. Smith

To provide insights and assistances for the optimization of ventilation systems for U. S. under-ground coal mines facing both methane control and spontaneous combustion issues, a computational fluid dynamics (CFD) study is being conducted to investigate the effect of the ventilation scheme on the prevention of spontaneous combustion in longwall gob areas. This report focuses on the flow patterns within the gob under three different ventilation systems; one-entry and two-entry bleederless systems as well as a three-entry bleeder system. The gas flow in the caved gob area is simulated as a laminar flow through porous media while the gas flow in ventilation airways is simulated as a fully developed turbulent flow. The air flow patterns are visualized using flow path lines. Air velocity contours and vector data are also obtained. The possible location of critical velocity zones where the gob is most liable to spontaneous heating is discussed.

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 Chenyang Zhang, Zhigang Yin, Jianyong He, Yuehua Hu

"A lot of floatation reagents (collectors, inhibitors and regulators) for the beneficiation of copper ores have been well developed in the past century. However, it is still unclear about the micro interaction mechanism of these flotation reagents with copper ores. In this paper, the interaction mechanism of these flotation reagents with the copper atom on chalcopyrite has been systematically investigated by first principle DFT (density functional theory) calculations. Thirty-four specific common functional groups linked with the same hydrocarbon chain (ethyl) are optimized at a B3LYP/def2-TZVP level, the solvation effect was included with the SMD solvation model. The analysis of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and nature bond orbital (NBO) charge of these reagents reveals their potential applications to other types of copper-bearing mineral. Further investigation of the thermodynamics calculations gives more reliable data to screen collectors or inhibitors for copper-bearing mineral. The flotation results from carefully reviewed literatures are in good agreement with the calculation results. This work might also shed new light on the development and discovery of highly efficient and selective flotation reagents with low cost based on the computational methods.INTRODUCTION Froth flotation,(Shean & Cilliers, 2011) a mineral processing approach, is applied to efficiently enrich valuable minerals from the mixture, which is achieved according to the dictinctive surface properties of minerals. In the past century, researchers have develped an aboundant of flotation reagents by extraction or synthetize, and many carefully selected reagents might die in the bench tests or the pilot tests before the pratice.(Bulatovic & SrdjanM, 2007) Generally, it involves a lot of cost and tedious works by conducting flotation tests to screen flotation reagents. Flotation reagents have been boomed robustly with the developing of the organic synthesis.(Liu, Yang, & Zhong, 2017) Reseachers found the specific properties of a reagent are determined by its functional groups and the length of the hydrocarbon, where the functional group is assigned as the adsorption site to adsorb onto mineral surfaces and the hydrocarbon chain is called as a hydrophobic group."

Jan 1, 2018

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 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 F Hungerford, T Ren

"Gas management has always been a major concern for the ventilation officer of any gassy mine. With an increase of mining depth and gas content, there is a great demand for the development of in-seam drilling sites where boreholes can be drilled for the pre-drainage of gas prior to longwall operation. The ventilation and gas management in the drilling site therefore becomes a critical component of mine safety. In this study, advanced computational fluid dynamics technology was adopted to investigate the aerodynamics of gas emitting from the drilling site and boreholes during normal drilling and, in the case of a sudden gas inrush, from the borehole. In addition, the impact of different ventilation controls on gas removal in the drilling site was investigated. Modelling results indicate that gas accumulation zones could be formed if the ventilation system fails to deliver sufficient airflow to the drill site, especially when a sudden gas inrush from a borehole occurs. The configurations of brattice, layout of ventilation tubes and the gas emission rate all have a significant effect on the gas distribution. Due to variations in site-specific conditions, it would be desirable to conduct modelling studies to assess the effects and efficiencies of a ventilation design for the varying environment on-site before carrying out drilling practice. CITATION: Ren, T, Hungerford, F and Wang, Z, 2015. Computational modelling studies of ventilation management for underground in-seam drilling sites, in Proceedings The Australian Mine Ventilation Conference, pp 239–250 (The Australasian Institute of Mining and Metallurgy: Melbourne)."

Aug 31, 2015

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 J. Abrahams, A. Nesbitt

Over the past half-century, researchers have commented on the complexities of ion-exchange processes, but have been forced to use gross assumptions to simplify the associated mathematics sufficiently for mathematical models to be of practical use, given the available computational power. This paper reviews the development of increasingly complex models as computational power has increased over the past half-century, from the direct application of Fick's Law in 1947, through to today's models requiring finiteelement methods. The assumptions required for and the associated limitations of the various models are presented and the associated computational complexities are discussed. A case study is presented in which a continuous loss of capacity in an acid resin was observed over about sixty cycles of loading and elution. Resin poisoning does not explain this observation. This paper presents the capacity loss data, speculates on possible causes of the phenomenon, discusses why conventional kinetic and equilibrium mechanisms cannot explain it and concludes that the need to develop a more rigorous model is apparent. The significance of this observation is that standard tests done for a new resin application could significantly overestimate the commercial performance of the resin concerned, highlighting the importance of computer simulation in this field of process engineering.

Jan 1, 2005

By Ricardo Burdisso, Rahul Kadam, Kyle Schwartz, Marty Johnson

Occupational exposure to hand transmitted vibration (HTV) arises from the hand held powered tools extensively used in the mining and construction industry such as rock drills, chipping hammers, chain saws etc. Regular exposure to HTV is the major cause of a range of permanent injuries to human hands and arms which are commonly referred to as hand-arm vibration syndrome (HAVS). In addition to this, the percussive tools generate overall sound power levels in excess of 110dBA in most cases. Such a high sound power level greatly exceeds the maximum permissible exposure limit (PEL) of organizations such as National Institute for Occupational Safety and Health (NIOSH) and the Occupational Safety and Health Administration (OSHA). Long term occupational exposure to this noise has been diagnosed as the main reason for permanent hearing loss in the operators. It is therefore important to develop an understanding of the mechanisms which lead to these high vibration and sound levels and in order to do this a detailed computational model of a pneumatic chipping hammer has been made. This paper presents a nonlinear computational model of a pneumatic chipping hammer. In order to better understand the dynamics of the chipping hammer, the hammer was subdivided into components that are shown in figure 1 (a) (based on a chipping hammer manufactured by Atlas-Copco). The hammer mainly consisted of a center body, a moving piston and a chisel. Compressed air is used to drive the piston inside of a cylinder and on the downward stroke this piston impacts the chisel to create the hammer effect. The machine has one pneumatic valve and this valve regulates the air supply either to the upper chamber or to the lower chamber. The valve changes according to the relative pressures in the two chambers and the supply pressure. There are also twelve different exhaust ports at two positions along the cylinder labeled upper ports and lower ports. As the piston moves the ports can be closed or open (allowing exhaust). Fundamentally, the computational model was made up of two different sub-models, a fluid model and a structural dynamic model as shown in Figure 3 (a) and (b) respectively. The first sub-model takes into consideration the fluid dynamics of the machine since the hammer is driven by compressed air. Equations for the mass flow rate though bleed orifices (assuming an isentropic process) 1 is used to determine the mass flow into and out of the upper and lower chambers. From this the pressures in the two chambers and consequently the forcing on the piston can be calculated. The second sub-model deals with modeling the structural [ ]

Jan 6, 2006

By A Liu, T Ren

Gas explosion in underground coal workings can pose a serious threat to the safety of mine workers and the entire mine operations. Gas explosion is a very complex thermal-chain reaction in a confined underground environment. Based on combustion and explosion theory, three dimensional (3D) computational models were developed to simulate mine gas explosion flame and overpressure wave propagation in a single entry gateroad in underground coalmines. Six different explosion scenarios were modelled and compared with large scale experimental results and AutoReaGas simulations. Model validations show that the use of shear-stress transport (SST) k-? model together with eddy-dissipation model (EDM) produces good agreement with both experimental and AutoReagas simulation results. Modelling results demonstrated that the changes of temperature versus time can be divided into four stages, ie the initial condition stage, and periods of warm-up, active burning, and burnt-out. Assuming a limited volume of methane is involved in the explosion, the maximum temperature decreases as the distance increases from the explosion point, with the highest temperature reaching about 2460 K. Modelling results show that the evolution of the explosion flame shape experiences four typical stages, ie spherical flame, finger-shape flame, flame with the skirt touching the side walls (ribs) and tulip flame, which are similar to the pattern of a duct explosion. The pressure in the gateroad remains the same as the initial value before the arrival of the explosion wave and then increases rapidly to the maximum value. Modelling results from this study will be used for the design of explosion arresting devices and mine seals in underground coalmines.CITATION:Liu, A and Ren, T, 2017. Computational simulation of gas explosion and its propagation in single entry gateroad, in Proceedings Australian Mine Vent Conference 2017, pp 181–188 (The Australasian Institute of Mining and Metallurgy: Melbourne).

Aug 28, 2017

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 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

By Günter Petzow, Hans Leo Lukas, Hans Jürgen Seifert

"The CALPHAD method (CALculation of PHAse Diagrams) has been extensively developed in the last 25 years and became a useful tool in materials science. Thermodynamic descriptions for the functions of state of unary, binary and ternary phases are derived by the optimization of phase diagrams. These functions are stored in computerized thermochemical databases and can be combined to extrapolate to multi component systems. Depending on special demand, the actually most advantagous presentations of the calculated results can be chosen: tables or in a clear graphical form as phase diagrams, phase amount diagrams or volatility diagrams. The method will be desribed by the system Ti-Si-C-N-O including the ceramic subsystem Si3N4-SiC-TiCi,N1_1,-C-N-O which is very important for the development of ceramic composites. The calculations give the thermodynamic stabilities of the condensed phases as function of temperature, concentration and partial pressure of different gas species. Adjusting the sintering conditions to these results the formation of unfavourable compounds or liquid phases can be suppressed.IntroductionThe CALculation of PHAse Diagrams (CALPHAD-method) of multicomponent systems provides the possibility to plan experiments very efficiently and avoid the experimental trial and error approach for the development of materials. The main problem for best use of calculated results is their interpretation with regard to the specific applications under consideration. Tables give the exact quantitative data for the treated phenomena. However, most important to make best use of these thermodynamic data is their graphical representation especially designed for the solution of specific problems, scientific as well as application oriented. Only well chosen graphical representations support a comprehensive understanding of the thermodynamic interrelationships and the transfer to the problem."

Jan 1, 1996