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microstructure-based modeling of inner oxygen pressure in solid oxide electrolysis cells: Analysis of electrode delamination and mitigation

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JOURNAL OF POWER SOURCES 2025年 631卷

作者： Xue, Fei Lei, Yinkai Cheng, Tian-Le Yang, Tao Epting, William K. Abernathy, Harry Wen, You-Hai Natl Energy Technol Lab 1450 Queen Ave SW Albany OR 97321 USA 1450 Queen Ave SW Albany OR 97321 USA Natl Energy Technol Lab 3610 Collins Ferry Rd Morgantown WV 26505 USA 3610 Collins Ferry Rd Morgantown WV 26505 USA

One of the major degradation mechanisms in the long-term operation of solid oxide electrolysis cells (SOECs) is the delamination of oxygen electrodes (OEs), driven by high inner oxygen pressure near the OE-electrolyte interface. However, the effects of transport properties and electrode thickness on the inner oxygen pressure are not well understood. This study employs a microstructure-based electrochemical model that accounts for electron and oxygen ion conduction, along with Butler-Volmer-type chemical reactions at triple-phaseboundaries (TPBs), to investigate the oxygen pressure in lanthanum strontium manganate (LSM)-based SOECs. The model is applied to both two-dimensional (2D) prototype microstructures and three-dimensional (3D) realistic microstructures, with the oxygen pressure evaluated as a function of transport properties and electrode thickness under both potentiostatic and galvanostatic operations. The simulation results suggest that electrode delamination can be mitigated by enhancing the ionic conductivities and thickness of the OE under potentiostatic operation, and by enhancing the ionic conductivities in the electrolyte and OE, as well as optimizing the thickness of OE under galvanostatic operation. The simulation results are compared to an analytical solution, with the discrepancies attributed to the Butler-Volmer-type kinetics included in the microstructure-based model.

关键词： microstructure-based modeling Electrode delamination Solid oxide electrolysis cells Inner oxygen pressure

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microstructure-based modeling of IMC layer thickness effect on tensile behavior of Cu/Al clad strip

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MATERIALS RESEARCH EXPRESS 2020年第1期7卷

作者： Sun, Tao Song, Hong-wu Hua, Fu-an Li, Jian-ping Northeastern Univ State Key Lab Rolling & Automat Shenyang 110819 Peoples R China Chinese Acad Sci Inst Met Res Shenyang 110016 Peoples R China

A microstructure-based model is proposed for quantitative estimation of tensile mechanical property of Cu/Al clad strips. In the proposed model, the fracture criterion for matrix Cu and Al, interface intermetallic compounds (IMCs) and interface between matrix and IMCs are established and incorporated. The effect of IMCs thickness and strip thickness on tensile behavior of Cu/Al strip was studied quantitatively using the proposed model. And a new dimensionless parameter w/t is also proposed to be a control index for tensile mechanical property of Cu/Al clad strips. And a critical value of w/t which is defined to be 0.025 in this study is found to be important in controlling mechanical property of Cu/Al strip with a thickness less than 0.5 mm. The potential application of the proposed model and parameter is also discussed for annealing process optimization and mechanical property control of 0.12 mm thick Cu/Al clad strips.

关键词： clad strip cold roll bonding intermetallic compound tensile property microstructure-based modeling

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Adaptive dynamic moduli of magnetorheological elastomers: From experimental identification to microstructure-based modeling

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MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS 2021年 267卷

作者： Khanouki, Mostafa Asadi Sedaghati, Ramin Hemmatian, Masoud Concordia Univ Dept Mech Ind & Aerosp Engn Montreal PQ H3G 1M8 Canada

In this study a dynamic physic-based model considering the microstructure of isotropic and anisotropic MREs is developed to accurately predict their field-dependent viscoelastic properties. A cubic network in which magnetic particles are located at the junctures and connected with elastic springs is utilized to derive the dynamic governing equations of motion of particles to evaluate their relaxation spectrum while moving parallel and normal to the field direction. A dipole magnetic saturation model is subsequently implemented to derive the field-dependent dynamic storage and loss moduli of the MREs. An experimental test is also designed to identify few constant material parameters in the model and also to validate the developed model. Results for storage and loss moduli are finally compared with those of experiment in a wide range of excitation frequency and magnetic field up to saturation. It has been shown that there is a good agreement between experiment and theoretical results.

关键词： Magnetorheological elastomers (MREs) microstructure-based modeling Dynamic moduli Shear mode characterization

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Thermo-mechanical simulation using microstructure-based modeling of friction stir spot welded AA 6061-T6

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JOURNAL OF MANUFACTURING PROCESSES 2019年 37卷 71-81页

作者： Zhang, Biao Chen, Xin Pan, Kaixuan Li, Ming Wang, Jianing Jilin Univ State Key Lab Automobile Simulat & Control Changchun 130022 Peoples R China

An innovative analysis methodology integrated microstructure-based modeling and thereto-mechanical coupling simulation was developed to analyze processing thermal history and then attain simulated mechanical properties of FSSW joint with a higher accuracy. Such numerical evaluation model with measured geometry, hook defect as precast cracks and modified material properties as well as attached thermal residual stress was validated to mainly cover mechanical results produced by processing course. A series of thermal simulation settings which approached actual manufacturing conditions were applied, considering a moving heat source model coupled with Gauss surface and double ellipsoidal body, axial welding force, TCC varied with pressure at the steel-Al contact interface and preheating temperature field of the tool. So then the variations of heat generation, interfacial pressure, temperature field and residual stress distribution were numerically calculated. Finally, tensile fracture simulation of the established joint model was performed to test the simulated accuracy in mechanical performance using this method. The mechanical evolution mechanism to failure was also unveiled. Moreover, the cut-off temperature to achieve improved material properties in SZ and TMAZ was found to be about 375 degrees. The regulation mechanism of such solid phase welding was inferred to be the negative feedback of temperature by means of the decreasing yield stress with increasing temperature. The predicted thermal cycle, geometries of several metallurgical zones, fracture mode and load bearing characteristics were all in good agreement with the experimentally measured ones, validating the reliability of this proposed approach.

关键词： Friction stir spot welding microstructure-based modeling Thermo-mechanical simulation Mechanical properties Temperature distribution

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microstructure-based deformation and fracture modeling of particulate reinforced composites with ordinary state-based peridynamic theory

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COMPOSITE STRUCTURES 2022年 279卷

作者： Ahmadi, Morteza Sadighi, Mojtaba Hosseini-Toudeshky, Hossein Amirkabir Univ Technol Tehran Polytech Mech Engn Dept Tehran Iran Amirkabir Univ Technol Tehran Polytech Aerosp Engn Dept Tehran Iran

The aim of this study is to develop a microstructure-based peridynamic (PD) model to predict the elastic-plastic deformation and fracture mechanism of the particulate reinforced composites. The developed state-based PD model is validated against the previous experimental study on the aluminum matrix reinforced by Sic particles. Three representative volume elements (RVEs) are extracted from a scanning electron microscope image by image processing, and the particle morphology is investigated. Methods are proposed to assign boundary conditions and allocate material properties to matrix/particle interface regions and calculate the surface correction in the PD computational framework for the particulate composites. Two different loading paths are simulated (loading and loading-unloading-reloading). Distribution of residual stress and residual plastic strain are obtained after unloading. Before damage initiation, the stresses in the particles, especially at the sharp corners, are relatively higher than in the matrix. The particle, matrix, and interface damage are detected in the analysis. Damage initiation occurs in narrow particles and matrices sandwiched by particles. The initiated microcracks are propagated and coalesce to make the principal crack, and the final fracture occurs by the propagation of the principal crack. It is found that the proposed model can accurately predict the main deformation and damage behavior of particulate composites.

关键词： Particulate reinforced composites Peridynamics microstructure-based modeling Fracture

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microstructure-based Computational Fatigue Life Prediction of Haynes 282 Alloy

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JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE 2023年第11期32卷 5150-5166页

作者： Li, Siqi Zhang, Zhong Liu, Rong Wu, Xijia Carleton Univ Dept Mech & Aerosp Engn Ottawa ON K1S 5B6 Canada Natl Res Council Canada Aerosp Res Ctr Struct & Mat Performance Lab Ottawa ON K1A 0R6 Canada

In this research, microstructure-based modeling is conducted to predict the fatigue crack nucleation life of a nickel-based alloy, Haynes 282, at different strain amplitudes from high cycle fatigue (HCF) to low cycle fatigue (LCF). A three-dimensional (3D) polycrystalline aggregate is constructed as the material representative volume element (RVE) using Voronoi tessellation with grain orientations assigned by random functions. The Hill's yield criteria and linear strain hardening are employed to investigate the anisotropic plastic deformation in each grain using the finite element method (FEM), with the associated parameters determined by matching the monotonic stress-strain relationship and cyclic hysteresis loops of Haynes 282 alloy on the macroscopic scale. The fatigue crack nucleation life of Haynes 282 alloy is predicted using the Tanaka-Mura-Wu (TMW) model based on the material surface energy, shear modulus, Burgers vector and the plastic strain range at the microstructural level. It is demonstrated that this approach is able to predict the fatigue crack nucleation life of Haynes 282 alloy and estimate the scattering of the fatigue life by numerical simulations with different sets of grain orientation distribution functions. The results of the model prediction are in good agreement with the experimental observations. Furthermore, the effect of grain orientation on fatigue crack nucleation is discussed.

关键词： fatigue life prediction grain orientation microstructure-based modeling representative volume element (RVE) Tanaka-Mura-Wu (TMW) model

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The modeling of Magnetorheological Elastomers: A State-of-the-Art Review

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ADVANCED ENGINEERING MATERIALS 2023年第16期25卷 2300182-2300182页

作者： Saber, Amin Sedaghati, Ramin Concordia Univ Dept Mech Ind & Aerosp Montreal PQ H3G 1M8 Canada

The magnetorheological elastomers (MREs) are novel multifunctional materials wherein their viscoelastic properties can be varied instantly under an application of applied magnetic field. Due to their field-dependent stiffness and damping properties, MREs are widely used in the development and design of MRE-based adaptive vibration isolators and absorbers and also biomedical engineering. Moreover, MREs due to their inherent magnetostriction effect have enormous potential for the development of soft actuators. The dynamic behavior of MREs is affected by various material parameters (e.g., matrix and particle types, particle concentration, additives) as well as mechanical and magnetic loading parameters (e.g., frequency, amplitude, temperature, magnetic flux density). Understanding and predicting the effect of materials and loading parameters on the response behavior of MREs are of paramount importance for the design of MRE-based adaptive structures and systems. This review paper mainly aims to provide a comprehensive study of material constitutive models to predict the nonlinear magnetomechanical behavior of MREs. Particular emphasis is paid to physics-based models including continuum- and microstructure-based models. Moreover, phenomenological models describing the dynamic magnetoviscoelastic behavior of MREs as well as the effect of temperature on the magnetomechanical behavior of such materials are properly addressed.

关键词： continuum-based modeling magnetoelastic and magnetoviscoelastic magnetorheological elastomers microstructure-based modeling phenomenological modeling temperature-included modeling

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Computational micromechanics of porous brittle solids

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COMPUTERS AND GEOTECHNICS 2021年 140卷

作者： Blatny, Lars Lowe, Henning Wang, Stephanie Gaume, Johan Swiss Fed Inst Technol Sch Architecture Civil & Environm Engn Lausanne Switzerland WSL Inst Snow & Avalanche Res SLF Davos Switzerland Univ Calif San Diego Dept Comp Sci & Engn La Jolla CA 92093 USA

Porous brittle solids evidence complex mechanical behavior, where localized failure patterns originate from mechanical processes on the microstructural level. In order to investigate the failure mechanics of porous brittle solids, we outline a general stochastic and numerical microstructure-based approach. To this end, we generate random porous microstructures by level-cutting Gaussian random fields, and conduct numerical simulations using the material point method. This allows investigating both small and large deformation characteristics of irregular porous media where a segmentation into grains and bonds is ambiguous. We demonstrate the versatility of our approach by examining elasticity and failure as a function of a wide range of porosities, from 20% to 80%. Observing that onset of failure can be well described through the second order work, we show that the stress at failure follows a power law similar to that of the elastic modulus. Moreover, we propose that the failure envelope can be approximated by a simple quadratic fitting curve, and that plastic deformation appears to be governed by an associative plastic flow rule. Finally, large deformation simulations reveal a transition in the mode of localization of the deformation, from compaction bands for highly porous samples to shear bands for denser ones.

关键词： Porous brittle solids Finite strain elastoplasticity Material point method microstructure-based modeling Gaussian random fields Failure

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Exploration of optimal microstructure and mechanical properties in continuous microstructure space using a variational autoencoder

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MATERIALS & DESIGN 2021年 202卷

作者： Kim, Yongju Park, Hyung Keun Jung, Jaimyun Asghari-Rad, Peyman Lee, Seungchul Kim, Jin You Jung, Hwan Gyo Kim, Hyoung Seop Pohang Univ Sci & Technol POSTECH Dept Mat Sci & Engn Pohang 37673 South Korea Korea Inst Mat Sci Dept Virtual Mat Proc Chang Won 51508 South Korea Pohang Univ Sci & Technol POSTECH Ctr High Entropy Alloys Pohang 37673 South Korea Pohang Univ Sci & Technol POSTECH Dept Mech Engn Pohang 37673 South Korea POSCO Tech Res Lab Energy & Shipbldg Steel Res Grp Pohang 790785 South Korea Pohang Univ Sci & Technol POSTECH Grad Inst Ferrous Technol Pohang 37673 South Korea

Data-driven approaches enable a deep understanding of microstructure and mechanical properties of materials and greatly promote one's capability in designing new advanced materials. Deep learning-based image process-ing outperforms conventional image processing techniques with unsupervised learning. This study employs a variational autoencoder (VAE) to generate a continuous microstructure space based on synthetic microstructural images. The structure-property relationships are explored using a computational approach with microstructure quantification, dimensionality reduction, and finite element method (FEM) simulations. The FEM of representa-tive volume element (RVE) with a microstructure-based constitutive model model is proposed for predicting the overall stress-strain behavior of the investigated dual-phase steels. Then, Gaussian process regression (GPR) is used to make connections between the latent space point and the ferrite grain size as inputs and mechanical properties as outputs. The GPR with VAE successfully predicts the newly generated microstructures with target mechanical properties with high accuracy. This work demonstrates that a variety of microstructures can be can-didates for designing the optimal material with target properties in a continuous manner. (c) 2021 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://***/licenses/by-nc-nd/4.0/).

关键词： microstructure-based modeling Deep learning Variational autoencoder Gaussian process regression Dual-phase steel

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Direct comparison of microstructure-sensitive fatigue crack initiation via crystal plasticity simulations and in situ high-energy X-ray experiments

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MATERIALS & DESIGN 2021年 197卷

作者： Prithivirajan, Veerappan Ravi, Priya Naragani, Diwakar Sangid, Michael D. Purdue Univ Sch Aeronaut & Astronaut 701 W Stadium Ave W Lafayette IN 47907 USA

The qualification of engineering materials requires extensive testing of the time-dependent performance of the material, namely the fatigue behavior. Model-based approaches for determining the fatigue behavior have presented a tangible step towards complementing and reducing the overall number of physical tests necessary to qualify a material for use in application. Yet, prior to the adoption of the model-based approaches, the model needs to be thoroughly validated, presenting challenges, including substantiating the model's ability to capture the correct physics for crack initiation, which is difficult provided the multiple length-scales of the problem. In this paper, a methodology and demonstration for validating the location of microstructure-sensitive fatigue crack initiation as predicted by crystal plasticity finite element (CPFE) simulations, using high-energy X-ray diffraction and tomography experiments are presented. Realistic 3D microstructural models are created for the material of interest, IN718 (produced via additive manufacturing), with different twin instantiations, based on the experimental data for use in the CPFE simulations. The location of failure predicted using the extreme values of failure metrics (plastic strain accumulation and plastic strain energy density) resulted in an unambiguous one-to-one correlation with the experimentally observed location of crack-initiation for the models with statistical twin instantiations. (C) 2020 The Author(s). Published by Elsevier Ltd.

关键词： microstructure-based modeling Selective laser melting High cycle fatigue (HCF) Model validation High-energy X-ray diffraction microscopy (HEDM)

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