Anode Microstructure Research Articles

Lattice Boltzmann modeling of carbon deposition in porous anode of a solid oxide fuel cell with internal reforming

A pore scale Lattice Boltzmann (LB) model is developed for multi-component mass transport and carbon deposition in the porous anode of a solid oxide fuel cell (SOFC) fed with methane. In this model, the reforming and electrochemical reactions are discretely coupled via local molar fluxes of reactive gas species at catalytically active sites and triple phase boundaries (TPBs). By considering the heterogeneity of anode microstructure, the present pore scale LB model is capable of quantitatively predicting the local distributions of both the position and the amount of deposited carbon in the irregular porous anode. Using this model, the characteristics of carbon deposition in the anode are investigated. It is found that the heterogeneity of anode microstructure has significant influence on mass transport and carbon deposition. Increasing the pre-reforming extent of methane and decreasing the operating temperature are beneficial for the suppression of carbon deposition, whereas they will cause a relatively inferior cell performance. The LB model and results presented in this study are beneficial to mechanism investigation of carbon deposition. Furthermore, they are also helpful for studying the correlations between anode microstructure and carbon deposition and then bridging the manufacture of SOFC electrodes and their performance, which is useful to propose effective suggestions for avoiding performance degradation of SOFC induced by carbon deposition.

In-Situ Solid State NMR for Characterizing Battery Materials

The demand for inherently safe, large capacity, high-rate capability energy storage has led to the investigation of a class of metallic and semi-metallic elements that form stable intermetallics with lithium, providing Li+ storage capacities of three to ten times that of today’s lithium-ion batteries. Unfortunately, such high capacity intermetallic anodes undergo structural transformations from crystalline to amorphous states with large volume expansions upon intercalation, changing the anode's microstructure and local chemical environments, which lead to reduced capacity. Because of their amorphous nature, the atomic-level structures of the intermetallic are not amenable to study by conventional diffraction techniques. Solid-state nuclear magnetic resonance (NMR) spectroscopy is an ideal technique to probe amorphous materials and understand how kinetically driven compositional changes affect the material microstructure and the local chemical environment. We have measured the 7Li and 119Sn NMR spectra of electrochemically lithiated tin ex-situ and have identified a number of different lithium environments. Furthermore, we have measured in-situ 7Li NMR spectra as a function of lithiation and de-lithiation of different materials, including graphitic carbon, silicon, and tin. We will discuss the findings and their implications for the design of various nanostructured intermetallic anodes.

Lithium Conversion in Metal-Metal Oxide Multilayer Nano-Architectures

Lithium-ion batteries have advanced enough to be a widespread technology, but future applications will demand higher-performing materials. Electrode materials that undergo conversion reactions are a class of high-performance materials that could meet this challenge, as they have the capability of storing larger amounts of energy compared to intercalation-based materials. However, conversion materials suffer from energy inefficiencies during electrochemical cycling due to issues with first-cycle reversibility and charge overpotentials.1 These inefficiencies are especially hindering in conversion reaction anodes made from 3d transition metal oxides, because the anodes undergo significant structural changes during cycling.2 Further structural characterization is necessary to understand the link between cycling behavior and the energy inefficiencies of the active material. In this work, we study structure and composition changes in conversion anodes with the goal of understanding the lithiation kinetics, ionic diffusion, and nucleation and growth phenomena of such materials. Anodes with architectures of alternating Ni and NiO layers are used, as multilayer structures have been shown to control volume expansion and improve cycling lifetimes in related Li-alloy materials.3 However, the Ni/NiO multilayer architecture also enables more direct control over initial anode microstructure by tuning structural parameters, e.g. layer thickness and organization. Analysis of the layers and their interfaces with Scanning Transmission and Transmission Electron Microscopy (S/TEM) techniques and X-Ray reflectivity (XR) measurements help reveal structure-property relationships in the multilayer electrode. In particular, we elucidate the lithiation mechanism in the multilayer system in addition to changes in the layer nanostructure that have implications for understanding the effects of structural transformations on kinetics and overpotentials in the system. Complementary in-situ S/TEM lithiation experiments of model bilayer systems also present further insight into the reaction dynamics of this fascinating system. (1) Poizot, P.; Laruelle, S.; Grugeon, S.; Dupont, L.; Tarascon, J. M. Nature 2000, 407, 496. (2) Luo, L.; Wu, J.; Luo, J.; Huang, J.; Dravid, V. P. Sci. Rep. 2014, 4. (3) Fister, T. T.; Esbenshade, J.; Chen, X.; Long, B. R.; Shi, B.; Schlepütz, C. M.; Gewirth, A. A.; Bedzyk, M. J.; Fenter, P. Advanced Energy Materials 2014, 4. Acknowledgment: This work was supported as part of the Center for Electrochemical Energy Science (CEES), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences. This work was also supported by the NUANCE Center new initiatives, and made use of the EPIC facility (NUANCE Center-Northwestern University), which has received support from the NSF MRSEC program (NSF DMR-1121262) at the Materials Research Center, The International Institute for Nanotechnology (IIN); the State of Illinois; and Northwestern University.

Analysis of Li Dendrite Formation on Graphite Anode Based on Realistic Electrode Microstructure Using Numerical Simulation

Li dendrite formation on graphite anode electrode of Li ion batteries (LIBs) during fast charging processes is one of the significant safety concerns in the application of electric vehicles. Catastrophic failures due to thermal runaway could be triggered by the short circuit due to Li dendrite. In order to understand the mechanism and suppress the dendrite formation, lots of research has been focused on the experimental analysis [1, 2] and nucleation and growth of Li electrodeposit [3]. In addition to the electrode and electrolyte materials, the microstructure inside anode electrode also plays a critical role in determining the dendrite formation because the anode microstructure forms the boundary condition for the Li dendrite formation reaction and other physical and electrochemical processes. Therefore, it is necessary to study the effect of heterogeneous microstructure on the Li dendrite formation during charging process. This study is to investigate Li dendrite formation according to the electrochemical reaction potential at the interface between the anode active material and electrolyte based on realistic 3D anode electrode microstructures. An Xradia microXCT-400 system (Xradia, Pleasanton, CA) was employed to obtain the computed tomography (CT) images of the anode electrodes. A total of 729 projection images were captured over 182 degrees scan angle. The spatial resolution of the CT had been set as 0.56 μm. A C++ code was developed to rebuild and mesh the realistic microstructure of anode electrode through Micro-CT scanned images. The half-cell LIB model was composed of electrolyte, anode active materials and current collector. By employing 3D finite volume method, another C++ code was developed to simulate the charge processes by solving coupled model equations of charge conservation, mass conservation and electrochemical reaction. The simulation revealed the distribution of physical and electrochemical variables in the electrode such as concentration, voltage, current density, electrochemical reaction rate, overpotential, open circuit potential (OCP) et al. The value of overpotential plus OCP is critical for Li dendrite formation. If the value is lower than zero, Li deposits and then dendrite starts to form. The simulation results revealed that Li dendrite formation doesn’t take place simultaneously and uniformly at the surface of anode active material particles during fast charging processes. The knowledge from the study will help to understand the mechanism of Li dendrite formation in a realistic anode electrode and suppress it in LIBs, which could be useful to improve LIB design and manufacturing. Acknowledgments: This work was supported by US National Science Foundation under Grant No. 1335850.

Electrode Degradation Analysis in Li-Ion Batteries

This study investigates modes of degradation in composite silicon (Si) anodes for Li-ion batteries, with emphasis on the electrode architecture. In recent years, considerable studies have shown that crystalline Si is a promising negative electrode candidate, with a specific capacity of 3579 mAh/g which is ca. 10 times the specific capacity of graphite. However, Si still has major performance issues associated with it, predominantly the volume expansion (up to 280%) which can result in cracking and pulverisation of active particles. Additionally the surface of the Si reacts with the electrolyte at lower voltages to form the solid-electrolyte interphase (SEI) – a major source of continued irreversible Li loss. Subsequent charge-discharge cycling causes repeated disruption of the SEI layer where it continues to form and grow. These phenomena culminate in conductivity loss and capacity fade. Despite the numerous studies and evolution of sophisticated in-situ characterisation techniques, relatively little is understood still about the microstructural evolution and its impact and relation to the cell performance during operation and failure. Therefore, a more detailed study is required to fully characterise types of crystalline Si as well as the importance of electrode architectures for high capacity lithium-ion storage materials. It is imperative to comprehensively understand the fundamental degradation mechanisms inside anode microstructures and at their interfaces. X-ray computed tomography (CT), in conjunction with impedance spectroscopy and associated physical characterization, will be employed to capture and quantify key aspects of the evolution of internal morphology and resistance build up. This includes characterisation of SEI growth, porosity changes and conductive network breakdown during charge-discharge operation. The study will also include in-situ and operando tomography, and diffraction experiments for clearer insights into key degradation processes, such as delamination, initiation and propagation of particle cracking as well as time-resolved identification of phase transformations. X-ray CT has been proven to be an effective tool to explore the hierarchical structure of battery electrodes and for diagnosing battery failure mechanisms at multiple- length scales. This approach will enable us to observe and quantify failures in Li-ion batteries at the electrode level, and thus facilitate construction of better electrode architectures. This study aims to characterise electrode structures to be able to develop and compare microstructural architecture with performance. It is anticipated that this study will influence major improvements in the design of Li-ion battery materials and their processing which in turn positively impact cell performance. Figure 1

Evaluation of solid oxide fuel cell anode based on active triple phase boundary length and tortuosity

An efficient procedure is presented for the evaluation of solid oxide fuel cell (SOFC) anode microstructure triple phase boundary length (TPBL). Triple phase boundary- the one that is common between three phases of the microstructure- has a great influence on the overall efficiency of SOFC because all electrochemical reactions of anode take place in its vicinity. Therefore, evaluation of TPBL for virtual or experimental 3D microstructures is essential for comparison purposes and the optimization processes. In this study, first, an algorithm is proposed to distinguish between percolated and non-percolated clusters for each of the phases. Then, another algorithm is used to determine the value of TPBL for all percolated clusters of three phases. Also, a procedure based on thermal and diffusion analogy is presented to assess the tortuosity of porous and solid phases. Finally for a virtual microstructure, percolated clusters, active and total TPBL and tortuosity are calculated and discussed.

Pore scale investigation of gaseous mixture flow in porous anode of solid oxide fuel cell

A two-fluid finite-difference LB (Lattice Boltzmann) model is developed for multi-component flow. Then, a pore scale LB model is further developed for multi-component flow in porous media with heterogeneous microstructure. Thus, the present LB model is independent on any structure statistical parameters of the porous media, which is contrary to the numerical methods assuming the porous media is homogeneous. Compared with existing LB models for multi-component flow in the SOFC (solid oxide fuel cell) anode, the present LB model is capable of simulating mixture flow with larger ratios of molecular weights, thus it is qualified to meet the fuel flexibility of the SOFC. By using this model, the mass transfer of gaseous mixture flow in a SOFC anode is studied and the local molar fraction distributions of gaseous mixture are obtained within the irregular porous anode directly. The influences of anode microstructure, dimensionless reaction flux and fuel composition on anode performance are investigated. The quantitative relationship between the porous microstructure and anode performance is obtained.

Effect of microstructure on the electrochemical performance of Ni-ScSZ anodes

The effects of NiO powder morphology and sintering temperature on the microstructure and the electrochemical performance of Nickel-scandia-stabilized zirconia (Ni-ScSZ) cermet anodes for solid oxide fuel cells (SOFCs) were investigated. The particle size and agglomeration of the starting powders were found to affect both the microstructure and electrochemical performance of the Ni-ScSZ cermet anodes. The lowest polarization resistance, 0.690Ωcm2 at 700°C, was measured for the Ni-ScSZ anode prepared with fine NiO powder (~0.5µm grain size). This was attributed to the increase in the number of reaction sites afforded by the small grains and well-dispersed Ni and ScSZ phases. The effect of the anode sintering temperature was also found to affect the anode microstructure, adhesion with the electrolyte, and consequently anode polarization resistance. The lowest polarization resistance was observed for the anode sintered at 1400°C and this was 3–5 times lower than the corresponding values for anodes sintered at lower temperatures.

Numerical reconstruction of microstructure of graphite anode of lithium-ion battery

Due to the presence of graphite flake cascades, the real graphite anode of Li-ion battery shows non-isotropic characteristic. The present work developed an ellipsoid-based simulated annealing method and numerically reconstructed the three-dimensional microstructure of a graphite anode. The reconstructed anode is a composite of three clearly distinguished phases: pore (or electrolyte), graphite, and solid additives, well representing the non-isotropic heterogeneous characteristic of real graphite anode. Characterization analysis of the reconstructed electrode gives information such as the connectivity of individual phase, the specific interfacial area between solid and pore phase, and the pore size distribution. The effects of the ellipsoid size on the structural characteristics of graphite anode were particularly studied. As the size of the ellipsoidal particle slightly increases, the average pore diameter increases and as a result the specific interfacial area between the solid and pore phase in the reconstructed area decreases; compared with the equatorial radius, the polar radius of ellipsoidal graphite particles has more significant influence on the characteristics of electrode microstructure.

Designing Microstructure with Voids of Si-Based Anode Materials for Li-Ion Batteries

Silicon has been regarded as one of the most promising anode materials for Li-ion batteries because of its higher specific capacity than carbon anodes. However, there is a fatal problem that Si undergoes massive volumetric change (about 400%) during lithiation/delithiation process. This large volume change results in the following sequential processes; pulverization, breakage of solid electrolyte interface (SEI), creation of new surface for SEI formation, continuous exhaustion of electrolyte, and finally sudden capacity fade. Among many attempts to solve these problems, the microstructure control with voids showed notable progress in improving the cycle performance. But the synthetic methods adopted so far were too complicate to apply to large scale commercial processes. Here, we introduce a microstructure of Si-based anode materials with voids using water-soluble compounds. The role of water-soluble compounds is to create enough spaces within the anode agglomerate particles, so that they can expand without generating excessive crack on the surface during the electrochemical reaction. We synthesized active anode materials using ball-milled ferrosilicon alloy and fine water-soluble compound mixtures as starting materials. After coating with carbon precursor followed by carbonization heat treatment, they were washed with distilled water to remove the water-soluble compounds which create void structure in anode particles. The evidences of the removal of the water-soluble compounds were provided by X-ray diffraction, FIB cross-section/EDS analysis, and BET analysis. From the electrochemical cell test, significant improvement of battery performance including coulombic efficiency, irreversible capacity were observed, especially at the beginning of the cycles, compared to that of anode materials without void structure. The present study shows the simple and practical approach to realize an ideal microstructure of Si-based anode for rechargeable Li-ion batteries.

The ARPA-E REBELS Program: Advances and Challenges after 1.5 Years of Research

In 2014, the Advanced Research Projects Agency-Energy (ARPA-E) started the Reliable Electricity Based on ELectrochemical Systems (REBELS) program, focusing on fuel cells utilizing natural gas for stationary power production and value-added products generation. The intent of REBELS was twofold: (1) demonstrate that operating fuel cells in an “intermediate” temperature range of 200-500 oC could reduce system cost compared to polymer electrolyte membrane (PEM) fuel cells and higher temperature solid oxide fuel cells (SOFCs), and (2) create new electrochemical functionality such as charge storage in the stack and liquid fuel production to benefit grid applications. REBELS was enabled by more than 15 years of materials research on new electrolytes, such as solid acids, proton-conducting ceramics, and alternative oxygen-conducting ceramics to yttria-stabilized zirconia. This presentation describes the rationale behind the REBELS program, including changes in the U.S. electrical grid and the evolving opportunities for distributed power generation. Technical barriers to intermediate temperature operation such as methane activation at lower temperatures and reduced power density due to electrode overpotentials and electrolyte resistance will be highlighted.In the year and a half since the REBELS program began, teams working on a variety of material systems have made progress on several fronts. New anode compositions and microstructures enabled fuel cells to operate directly on methane at 500 oC without coking. New cathode materials mitigated the increase in electrode overpotential as temperature decreased from higher temperature SOFC operation. New electrocatalyst materials and morphologies allowed solid acid fuel cells to operate around 250 oC with reduced platinum loadings. New electrochemical functions have also been demonstrated, such as power production with internal charge storage (no external fuel) and conversion of methane to products such as methanol and ethylene.This presentation will summarize the performance of technologies within the REBELS program with respect to PEM and SOFCs, and it will revisit the original assumptions that motivated the program. Components of the techno-economic models required to rigorously evaluate the program, such as electrochemical performance, materials cost, stack lifetime, efficiency etc. will be discussed.

Spray coating of dense proton-conducting BaCe0.7Zr0.1Y0.2O3 electrolyte for low temperature solid oxide fuel cells

In this work, we report the spray coating, a simple and effective method, to prepare proton conducting BaCe0.7Zr0.1Y0.2O3 (BCZY) membranes on the pre-annealed porous anode substrates. The effects of sintering temperature on the electrolyte membrane and anode microstructure, proton conductivities of the resulted thin films, and their fuel cell performances in H2/air were investigated. Dense BCZY membranes with improved anode microstructure and good proton conductivity have been successfully obtained at reduced temperature using ZnO sintering aid. SOFCs using spray-coated electrolyte thin films gave a stable OCV value of 1.03 V and a maximum power density of 362 mW cm−2 at 650 °C when operated using hydrogen as fuel and air as the oxidant.

Microstructural finite element modeling of redox behavior of Ni–YSZ based ceramic SOFC anodes

One of the main challenges in solid oxide fuel cell (SOFC) is the redox problem of Ni-based anodes. Therefore, the redox tolerance of the anode should be improved to increase the service life of the system. Since the real SOFC anodes have a heterogeneous structure with different grain sizes, a micro-level modeling is necessary. Especially, the re-oxidation step which creates large amount of stress is critical during the redox cycles. Therefore, in this study, the effects of re-oxidation temperatures and exposure times on the oxidation rate and stresses developed are investigated on a synthetically generated porous anode functional layer microstructure. A mathematical model is developed to characterize the re-oxidation process and solved numerically. The results indicate that the re-oxidation strongly depends on the re-oxidation temperature and exposure time. The time required for the full oxidation is found to be 7458.55, 313.14, 200.8 and 33.78s at 800, 850, 900 and 950°C, respectively for the generated anode microstructure. In addition, the created stresses in the anode structure are well above the critical material limits.

Fabrication of Ni0.5Cu0.5Ox coated YSZ anode by hard template method for solid oxide fuel cells

The fabrication of stereoscopic anode with high porosity is essential for the effective use of natural gas as fuel in solid oxide fuel cells. The tubular YSZ coated by Ni0.5Cu0.5Ox was prepared by hard template method combined with wet impregnation method. YSZ electrolyte-supported single cell was fabricated by using Ni0.5Cu0.5Ox-YSZ as anode for the power generation performance test and the long-term stability test. The surface composition and microstructure of anode were further analyzed by SEM and EDS after 100 h test. The maximum power densities of 315.52 and 241.77 mW cm−2 were achieved under dry methane and wet methane (3% H2O) at 800 °C, respectively. The voltage was stable even after tested for 100 h with the fuel of wet methane. The SEM observation of the tested anode showed that the tubular YSZ had hollow structure, in which both internal and external surfaces were coated by Ni0.5Cu0.5 alloy particles, resulting a stable structure.

Improving Efficiency of Aluminium Sacrificial Anode Using Cold Work Process

Aluminium is one of the preferred materials to be used as sacrificial anode for carbon steel protection. The efficiency of these can be low due to the formation of oxide layer which passivate the anodes. Currently, to improve its efficiency, there are efforts using a new technique called surface modifications. The objective of this research is to study corrosion mechanism of aluminium sacrificial anode which has been processed by cold work. The cold works are applied by reducing the thickness of aluminium sacrificial anodes at 20% and 40% of thickness reduction. The cathodic protection experiments were performed by immersion of aluminium connected to carbon steel cylinder in 3% NaCl solutions. Visual inspections using SEM had been conducted during the experiments and corrosion rate data were taken in every week for 8 weeks of immersion time. Corrosion rate data were measured using weight loss and linear polarization technique (LPR). From the results, it is observed that cold worked aluminium sacrificial anode have a better corrosion performance. It shows higher corrosion rate and lower corrosion potential. The anodes also provided a long functional for sacrificial anode before it stop working. From SEM investigation, it is shown that cold works have changed the microstructure of anodes which is suspected in increasing corrosion rate and cause de-passivate of the surface anodes.

Performance Factors and Sulfur Tolerance of Metal Supported Solid Oxide Fuel Cells with Nanostructured Ni:GDC Infiltrated Anodes

Two metal supported solid oxide fuel cells (active area 16 cm2) with nanostructured Ni:GDC infiltrated anodes, possessing different anode and support microstructures were studied in respect to sulfur tolerance at an operating temperature of 650°C. The studied MS-SOFCs are based on ferretic stainless steel (FeCr) and showed excellent performance characteristics at 650°C with fuel utilization corrected area specific resistances of 0.35 Ωcm2 and 0.7 Ωcm2 respectively. The sulfur tolerance testing was performed by periodic addition of 2, 5, and 10 ppm H2S in hydrogen based fuel under galvanostatic operation at a current load of 0.25 Acm−2. The results were compared with literature on the sulfur tolerance of conventional SOFC Ni/YSZ cermet anode. The comparison in terms of absolute cell resistance increase and relative anode polarization resistance increase indicates, that the nanostructured Ni:GDC MS-SOFC based anode is significantly more sulfur tolerant than the conventional Ni/YSZ cermet anode. Furthermore, it was shown that the believed extension of the electrochemical three-phase-boundary reaction zone in the presence of GDC must be very limited and cannot account for the higher sulfur tolerance of GDC modified SOFC anodes.

Simulation of the reduction process of solid oxide fuel cell composite anode based on phase field method

It is known that the reduction process influences the initial performances and durability of nickel-yttria-stabilized zirconia composite anode of the solid oxide fuel cell. In the present study, the reduction process of nickel-yttria stabilized zirconia composite anode is simulated based on the phase field method. An three-dimensional reconstructed microstructure of nickel oxide-yttria stabilized zirconia composite obtained by focused ion beam-scanning electron microscopy is used as the initial microstructure for the simulation. Both reduction of nickel oxide and nickel sintering mechanisms are considered in the model. The reduction rates of nickel oxide at different interfaces are defined based on the literature data. Simulation results are qualitatively compared to the experimental anode microstructures with different reduction temperatures.

Influence of surfactants on the microstructure and electrochemical performance of the tin oxide anode in lithium ion batteries

Different SnO2 micro–nano structures are prepared by precipitation using a surfactant-assisted process. The surfactants, such as cetyltriethylammonium bromide (CTAB) or sodium dodecyl benzene sulfonate (SDBS), can change the crystal growth direction and microstructure of SnO2 primary and secondary particles. Larger SnO2 nanosheets were synthesized without surfactant, and micro-fragments composed of small nanospheres or nanocubes were synthesized using CTAB and SDBS. The CTAB-assisted process resulted in smaller primary particles and larger specific surface area and larger pore volume, as a lithium-ion-battery anode that exhibits superior electrochemical performance compared to the other two anodes. Further investigation showed that the concentration of CTAB had a substantial influence on the growth of the crystal face, morphology and size of the SnO2 secondary particles, which influenced the electrochemical performance of the anode. A simple mechanism for the influence of surfactants on SnO2 morphology and size in the precipitation and annealing process is proposed.

Influence of the microstructure on the catalytic properties of SOFC anodes under dry reforming of methane

This work investigates the catalytic properties of different solid oxide fuel cell (SOFC) Ni-based anodes toward the dry reforming of CH4. The analysis is carried out in a tubular quartz micro-reactor. A mass spectrometer is used to analyze the outlet gas composition and thus to evaluate the methane conversion rate. Temperature Programmed Oxidation (TPO) experiments were also performed on the anode samples to calculate the amount of deposited carbon.Ni based anodes differing in term of microstructure, with both yttria stabilized zirconia and gadolinia doped-ceria, were tested. The investigated catalytic properties were related to the anode microstructure by measuring the specific surface area of the different samples and by means of morphological observations.It is found that the conversion rate of methane is strongly dependent on the specific surface area of the anode.

Designing an optimal 3D microstructure for three-phase solid oxide fuel cell anodes with maximal active triple phase boundary length (TPBL)

Designing an optimum microstructure for solid oxide fuel cell (SOFC) anodes is a challenging task. In this study, a novel design paradigm is presented to approach this design optimality problem. Prior experimental investigations report an optimal volume fraction for Ni and Yttria-Stabilized Zirconia (YSZ) phases in the anode microstructure that achieves the highest level of triple phase boundary (TPB). The current study takes this another step by introducing a design paradigm for the microstructure of the anode to capture the largest triple phase boundary length (TPBL) within the constraints of optimal volume fractions for the phases reported by experiments. For this purpose, a series of virtual realizations for anodes’ microstructure are generated using a special Monte Carlo methodology. The proposed Monte Carlo technique generates 3D virtual realizations using three coupled algorithms (translation, distribution and growth of cells), and it guarantees a wide variety of virtual microstructures through a series of control factors related to rotation, shrinkage, translation, distribution and growth rates of the cells. In the next step, a variety of microstructures (isotropic, anisotropic and virtual microstructures realized based on the Taguchi method) are generated. Finally, aiming to find a microstructure with maximum active TPBL, an artificial neural network algorithm and a genetic algorithm, are utilized in tandem to modulate control parameters of the presented Monte Carlo technique. The characteristics of the microstructure with optimal TPBL are finally discussed in detail.