Article
Engineering, Mechanical
Zhanfeng Wang, Junjie Zhang, Jinzhong Lu
Summary: Crystallographic orientations and grain boundaries have significant effects on the friction and wear performance of polycrystalline materials. This study used experiments and simulations to show the underlying effect of crystallographic orientations and grain boundaries on the nanoscratching behavior of bi-crystal Cu.
Article
Engineering, Mechanical
Masato Wakeda, Ya-Ling Chang, Seiichiro Ii, Takahito Ohmura
Summary: The study evaluated the dislocation-grain boundary interactions in polycrystalline metals using experimental and computational nanoindentation analyses. The results from experiments and simulations provided insights into the plastic zone formation, dislocation nucleation, and transmission behavior at different GB interfaces. The findings highlighted the importance of GB structure and stress in influencing the strengthening mechanism of metals.
INTERNATIONAL JOURNAL OF PLASTICITY
(2021)
Article
Chemistry, Multidisciplinary
Ozgur Aslan, Emin Bayraktar
Summary: This work presents analytical solutions for 2D model problems to demonstrate the unique plastic fields generated by the micromorphic approach for gradient plasticity. It also analyzes the constitutive behavior of the material undergoing plastic deformation. Additionally, the matching of analytical solutions with numerical results is demonstrated.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Physical
M. J. Rezaei, M. Sedighi, M. Pourbashiri
Summary: The research aims to investigate the multi-scale crystal plasticity of polycrystalline materials using a hierarchical computational framework and macro/micro structure analysis. Several numerical studies on the evolution of microstructure and texture in pure aluminum under torsion were performed, revealing crystal misorientation. The framework was integrated into ABAQUS finite element package using DAMASK software and compared with experimental data of EBSD. The findings showed that the torsion texture was attributed to dislocation sliding and could be predicted by crystal plasticity.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Engineering, Mechanical
T. Yalcinkaya, I. T. Tandogan, I Ozdemir
Summary: High strength aerospace alloys, such as the Al 7000 series, are prone to loss of fracture toughness during heat treatment, leading to intergranular ductile fracture. This is often caused by the formation of large precipitates at grain boundaries and the development of precipitate free zones. Consequently, grain boundaries become potential locations for micro void formation and evolution under external loads, resulting in intergranular crack formation and propagation in the material.
INTERNATIONAL JOURNAL OF PLASTICITY
(2021)
Article
Mathematics, Interdisciplinary Applications
Tuncay Yalcinkaya, Izzet Ozdemir, Izzet Tarik Tandogan
Summary: This paper investigates the evolution of intergranular localization and stress concentration in three-dimensional micron-sized specimens through the Gurtin grain boundary model incorporated into a three-dimensional higher-order strain gradient crystal plasticity framework. The study addresses continuum scale dislocation-grain boundary interactions in polycrystalline metallic specimens, demonstrating the capabilities of the framework through 3D polycrystalline examples. Detailed grain boundary condition and stress concentration analyses are presented, discussing the advantages and disadvantages of the model with numerical examples.
COMPUTATIONAL MECHANICS
(2021)
Article
Mathematics, Applied
Ondrej Partl, Ulrich Wilbrandt, Joaquin Mura, Alfonso Caiazzo
Summary: We reconstructed the unknown shape of a flow domain using partial internal velocity measurements. This inverse problem is motivated by applications in cardiovascular imaging, where motion-sensitive protocols can be used to recover three-dimensional velocity fields in blood vessels. The information about the domain shape is important for quantifying the severity of pathological conditions. We employed a multi-step gradient-based variational method to compute a resistance that minimizes the difference between the computed flow velocity and the available data, and applied post-processing steps to reconstruct the shape of the internal boundaries. The stability and well-posedness of the optimization problem were proven.
COMPUTERS & MATHEMATICS WITH APPLICATIONS
(2023)
Article
Materials Science, Multidisciplinary
K. E. N'souglo, K. Kowalczyk-Gajewska, M. Marvi-Mashhadi, J. A. Rodriguez-Martinez
Summary: In this paper, the effect of initial texture on multiple necking patterns in ductile metallic rings subjected to rapid radial expansion was investigated using finite element calculations. The material behavior was modeled using the elasto-viscoplastic single crystal constitutive model developed by Marin specialIntscript. The polycrystalline microstructure of the ring was generated using random Voronoi seeds. The results showed that the spatial distribution of grains, grain size, and initial texture have significant effects on the formation of necks.
MECHANICS OF MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Aaditya Lakshmanan, Mohammadreza Yaghoobi, Krzysztof S. Stopka, Veera Sundararaghavan
Summary: A computational framework is developed to incorporate grain size and morphology effects in the crystal plasticity finite element method. The framework reveals the significant influence of grain size and morphology on yield strength and extreme value fatigue response. The developed framework is important for simulations of polycrystalline microstructure models with significant grain morphology anisotropy.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Engineering, Mechanical
Matti Lindroos, Jean-Michel Scherer, Samuel Forest, Anssi Laukkanen, Tom Andersson, Joona Vaara, Antti Mantyla, Tero Frondelius
Summary: The reduced micromorphic model introduces an additional microvariable to regulate localized inelastic deformation mechanisms, formulates damage as a strain-like variable, and investigates strategies for treating slip and damage as non-local variables. The model accounts for size-effects and predicts finite width damage localization bands, introducing extra-hardening near grain boundaries and slip localization zones. Two approaches for dealing with damage localization are identified: indirect method based on controlling slip bands width and direct method in which damage flow is regularized together with or separately from plastic slip. Application to a real martensitic steel microstructure is explored.
INTERNATIONAL JOURNAL OF PLASTICITY
(2022)
Article
Mechanics
J. L. Dequiedt
Summary: In gradient enhanced crystal plasticity formulations, additional conditions are required on grain boundaries which impact slip system activity in their neighborhood. The response of a bi-crystal is driven by energy minimizing considerations, with slip activity being an optimum between deformation accommodation and limitation of accumulated energies. These conditions are typically prescribed based on the flow of the dislocation density tensor or the dual microforce through the boundary.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2021)
Article
Engineering, Mechanical
Hyuk Jong Bong, Jinwoo Lee, Myoung-Gyu Lee
Summary: In this study, a multiscale model was developed to predict the cyclic loading behaviors of a wrought magnesium alloy. The model accounted for temperature dependency and introduced the concept of variable residual twin fraction. The accuracy of the model was validated by comparing with experimental data.
INTERNATIONAL JOURNAL OF PLASTICITY
(2022)
Article
Materials Science, Multidisciplinary
Xiao Li, Xiucheng Li, R. D. K. Misra, Zhanghua Chen
Summary: For the first time, the micro-blanking process of polycrystalline aggregates with different grain sizes and microstructures was simulated based on the crystal plasticity framework. The results showed that grain refinement was beneficial for maintaining regularity in the sheared edge, and emphasized the importance of orientation effect. Additionally, a correlation between punching force repeatability and grain size was qualitatively established, and the micro-hardness of the deformed material was calculated. The limitations of the simulation approach were also discussed in detail, providing guidelines for future modifications.
MECHANICS OF MATERIALS
(2022)
Article
Engineering, Mechanical
Akhil Vijay, Farshid Sadeghi
Summary: This paper presents a two-stage approach for modeling the initiation and propagation phases of rolling element bearing failures. By using crystal plasticity and cohesive elements, the method is able to simulate the initiation and growth of cracks, showing good correlation with experimental data.
TRIBOLOGY INTERNATIONAL
(2022)
Article
Mathematics, Applied
E. Aybars Dizman, Izzet Ozdemir
Summary: This paper investigates the inelastic response of very thin ply laminates using a crystal plasticity-based modeling framework and a non-local continuum damage mechanics formulation. The proposed model is implemented in an implicit manner and is assessed at different levels through comparisons with analytical solutions and experimental results.
FINITE ELEMENTS IN ANALYSIS AND DESIGN
(2023)
Article
Computer Science, Artificial Intelligence
Achukatla Valli Bhasha, Balam Diguvathattu Venkatramana Reddy
Summary: This paper presents an intelligent super resolution model that combines Wavelet lifting scheme and Deep learning algorithm. By optimizing the number of hidden layers and neurons using a modified Whale Optimization Algorithm, the conventional Deep Convolutional Neural Network is improved to achieve the goal of maximizing Peak Signal-to-Noise Ratio. The proposed method achieves improved quality of results compared to existing models.
Article
Engineering, Biomedical
B. Alheit, S. Bargmann, B. D. Reddy
Summary: This study investigates the behavior of structures containing sutures during predator attacks and finds that sutures can improve the protective performance of structures by reducing the strain energy density and increasing resilience to failure. The results of this research have significant practical implications for the biomimetic design of protective structures.
ACTA BIOMATERIALIA
(2022)
Article
Engineering, Multidisciplinary
Marie Laurien, Ali Javili, Paul Steinmann
Summary: This contribution presents a novel approach for treating material interfaces in nonlocal models. The method enforces a kinematic coupling of the two constituents within a nonlocal interface where the material subdomains overlap. The contact is purely geometrical and interaction forces act only between points of the same material. The computational implementation within a variationally consistent peridynamic formulation is described in detail. Various numerical examples demonstrate the utility of the technique for modeling bimaterial interfaces in both two-dimensional and three-dimensional problems, including large deformations.
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING
(2022)
Article
Mechanics
A. Derya Bakiler, Ali Javili
Summary: This paper investigates the instability behavior of trilayer structures under large deformations, developing a theoretical solution that captures different wrinkling modes and the effect of compressibility on the system.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2022)
Article
Mechanics
E. Ekiz, P. Steinmann, A. Javili
Summary: Continuum-kinematics-inspired Peridynamics (CPD) is a geometrically exact, thermodynamically and variationally consistent formulation of peridynamics. Unlike the original peridynamics formulation (PD), CPD can capture the Poisson effect exactly and does not suffer from zero-energy modes and displacement oscillations. The two-neighbor interactions in CPD preserve the basic notions of classical continuum kinematics, length and area, and play a key role. This manuscript establishes the relationships between CPD material parameters and isotropic linear elasticity and determines the admissible ranges for CPD material parameters.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2022)
Article
Materials Science, Multidisciplinary
A. Derya Bakiler, Ali Javili
Summary: This paper proposes a generic theoretical framework to study the instability behavior of compressible bilayer systems and explores the effects of different parameters. The accuracy of the framework is validated by comparing it with numerical simulation results. It is found that the critical stretch of the system is significantly dependent on the film thickness in the presence of an interface.
MATHEMATICS AND MECHANICS OF SOLIDS
(2023)
Article
Engineering, Mechanical
Berkin Dortdivanlioglu, Ali Javili
Summary: Solid surface tension can cause deformation in soft elastic materials, leading to elastocapillary instabilities similar to Plateau-Rayleigh (PR) instabilities in liquids. The compressibility of the material and the assumed compressible strain energy density play important roles in the onset and post-bifurcation behavior of the elastic P-R instability.
EXTREME MECHANICS LETTERS
(2022)
Article
Mechanics
Qiang Chen, George Chatzigeorgiou, Fodil Meraghni, Ali Javili
Summary: Surface piezoelectricity has been incorporated into the simulation of nanoporous materials using different models and methods, revealing size-dependent multiphysics responses. The accuracy of the computational approaches was verified through the generalized Kirsch problem, showing that homogenized properties predicted by different methods are similar for most parameters and dimensions, except for the transverse shear moduli.
EUROPEAN JOURNAL OF MECHANICS A-SOLIDS
(2022)
Article
Mechanics
Soheil Firooz, George Chatzigeorgiou, Paul Steinmann, Ali Javili
Summary: This manuscript incorporates a novel interface model into the Mori-Tanaka method to determine effective properties and average local fields of composites. The significance of interface position on the overall response of heterogeneous materials is highlighted through computational simulations and numerical examples.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2022)
Article
Engineering, Multidisciplinary
Christoph Boehm, Lukas Munk, Blaz Hudobivnik, Fadi Aldakheel, Joze Korelc, Peter Wriggers
Summary: In this paper, the Virtual Element Method (VEM) with a linear ansatz is utilized in a computational crystal plasticity framework in a micro-structural environment. The authors propose a simple anisotropic energetic contribution based on invariant formulations of tensorial deformation measures and structural tensors for the cubic elastic anisotropy of the underlying crystal structure. Additionally, a new stabilization degradation formulation purely based on the dissipative response of the problem is introduced. Representative examples demonstrate the robustness and performance of VEM in addressing locking phenomena and its limitations in heterogeneous microstructures within a crystal plasticity framework.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)
Article
Computer Science, Interdisciplinary Applications
Anna Titlbach, Areti Papastavrou, Andrew McBride, Paul Steinmann
Summary: In this study, a novel phenomenological approach based on a micromorphic formulation is proposed to consider the trabecular microstructure and non-local characteristics of bone in continuum bone remodelling. The influence of characteristic size and coupling between macro- and microscale deformation is analyzed through benchmark examples. The results demonstrate that the micromorphic formulation effectively captures the interaction between continuum points at the macroscale and their neighborhood, affecting the distribution of bone density at the macroscale.
COMPUTER METHODS IN BIOMECHANICS AND BIOMEDICAL ENGINEERING
(2023)
Article
Biology
Meike Gierig, Peter Wriggers, Michele Marino
Summary: This work presents a continuum model and its in silico implementation that describe the cascade of mechanisms leading to tissue healing, coupling mechanical as well as chemo-biological processes. The proposed model combines a high number of chemo-mechano-biological mechanisms in a consistent continuum biomechanical framework. The features and applicability of the model are demonstrated through numerical examples.
COMPUTERS IN BIOLOGY AND MEDICINE
(2023)
Article
Engineering, Multidisciplinary
P. Wriggers
Summary: The virtual element method (VEM) is a new discretization method for problems in structural and solid mechanics. It allows the construction of different elements with the same shape as finite elements. This study shows the potential application of VEM in the development of Timoshenko beams, providing an accurate element formulation.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)
Article
Engineering, Multidisciplinary
Celso Jaco Faccio Jr, Alfredo Gay Neto, Peter Wriggers
Summary: In the context of a multibody numerical environment, special mathematical formulations are needed to represent contact interaction between bodies. This study combines a geometrically nonlinear structural formulation with a beam-to-beam contact formulation, and introduces a numerical strategy to address challenging contact problems.
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING
(2023)
Article
Engineering, Multidisciplinary
Bing-Bing Xu, Fan Peng, Peter Wriggers
Summary: In this paper, a novel higher stabilization-free virtual element method is proposed for compressible hyper-elastic materials in 2D. The main idea is to modify the virtual element space to allow the computation of a higher-order polynomial L2 projection of the gradient, which greatly simplifies the analysis process, especially for nonlinear problems.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
