Article
Materials Science, Multidisciplinary
Vignesh Vivekanandan, Peng Lin, Grethe Winther, Anter El-Azab
Summary: The continuum dislocation dynamics framework aims to capture the evolution of dislocation density and deformation of crystals under mechanical loading by solving transport equations for dislocations concurrently with crystal mechanics equations, incorporating dislocation reactions to improve predictability. The proposed formulation, which includes virtual dislocations to enforce dislocation line continuity, enables accurate enforcement of divergence free condition in numerical solutions, leading to highly accurate results in comparison with previous approaches.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2021)
Article
Materials Science, Multidisciplinary
Xi Luo, Michael Zaiser
Summary: Continuum dislocation dynamics (CDD) describes the evolution of curved and connected dislocation lines using density-like field variables, including the volume density of loops as an additional field. The curvature field evolution equation contains numerically inconvenient higher-order derivatives of the density fields, as dislocation curvature represents a spatial derivative of the discrete dislocation density tensor. We propose a simple approximation to express curvature in terms of density fields and demonstrate its application to a benchmark problem in Mg polycrystal deformation.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2023)
Article
Materials Science, Multidisciplinary
Balduin Katzer, Kolja Zoller, Daniel Weygand, Katrin Schulz
Summary: Plastic deformation of metals involves the formation and evolution of complex dislocation networks, which are crucial for the development of crystal plasticity models. This study demonstrates the transfer of knowledge from discrete dislocation dynamics simulations to continuum-based models through a physically based dislocation network evolution theory. The results show that the evolution of dislocation networks is influenced by crystal orientation and the activity of slip systems.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
Kolja Zoller, Patric Gruber, Michael Ziemann, Alexander Goertz, Peter Gumbsch, Katrin Schulz
Summary: Microwires have gained increasing interest for miniaturizing structural components. Understanding the deformation behavior of microwires is crucial for assessing their applicability and lifespan in specific components. This study analyzes the microstructure evolution of single crystalline gold microwires under torsion, specifically for high-symmetry crystal orientations (100), (110), and (111), using simulation and experimental results. The classification of slip systems can be predicted through theoretical considerations, and it is found that slip system activity, stress relaxation mechanism, and dislocation density depend on specific slip system groups.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Review
Crystallography
Khanh Nguyen, Meijuan Zhang, Victor Jesus Amores, Miguel A. Sanz, Francisco J. Montans
Summary: The bridge between classical continuum plasticity and crystal plasticity is narrowing due to improved computational power and engineers' desire for more accurate simulations including microstructure effects. This paper provides an overview of current techniques used in crystal plasticity formulations for finite element analysis, serving as a starting point for researchers looking to incorporate microstructure effects in elastoplastic simulations. Both classical and novel crystal plasticity formulations, as well as approaches to model dislocations in crystals, are discussed.
Article
Nanoscience & Nanotechnology
Qian Yin, Zhixun Wen, Jundong Wang, Yeda Lian, Guangxian Lu, Chengjiang Zhang, Zhufeng Yue
Summary: This study focuses on the stress and strain responses of a second-generation nickel-based superalloy at different temperatures and orientations. Microstructure and dislocation arrangements were observed to analyze the fracture failure modes and dislocation morphologies. A new hardening model and damage evolution law were proposed and successfully fitted the stress-strain response for different conditions.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Nanoscience & Nanotechnology
M. A. Ritzo, R. A. Lebensohn, L. Capolungo, S. R. Agnew
Summary: This study explores the role of dislocation climb in mediating plasticity in a Mg alloy at moderately elevated temperatures. The results reveal that dislocation climb is important over a wide range of temperatures and strain rates, and provides an explanation for various observations.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Engineering, Mechanical
Kyle Starkey, Anter El-Azab
Summary: We propose a computational algorithm for solving the finite-deformation continuum dislocation dynamics theory and demonstrate its effectiveness through various test problems.
INTERNATIONAL JOURNAL OF PLASTICITY
(2022)
Article
Mathematics, Applied
Fabio Sozio, Arash Yavari
Summary: This paper presents a geometric field theory for dislocation dynamics and finite plasticity in single crystals. The theory describes the distorted lattice structure using differential forms and the primary fields are the dislocation fields. The evolution equations for the internal variables are derived based on the kinematics of the dislocation forms and coupled with the lattice structure through Orowan's equation. The governing equations are obtained using a two-potential approach and constraints are enforced to formulate the dynamics of dislocations on slip systems.
JOURNAL OF NONLINEAR SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Subhendu Chakraborty, Somnath Ghosh
Summary: This paper presents a method for enhancing the Helmholtz free energy density functionals in coupled crystal plasticity phase-field finite element models of fracture by considering the influence of atomic-scale, crack-tip nucleated dislocations. The proposed approach is motivated and calibrated by energy equivalence between atomistic-continuum scale models, demonstrating the significant effect of nucleated dislocations on crack evolution.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2021)
Article
Nanoscience & Nanotechnology
Zu Li, Meng Zhang, Tao Zhang
Summary: This study investigates the mechanisms of vibration-facilitated plastic deformation in metallic materials through tensile tests on copper single crystal foils under low-frequency vibrational loading. The experimental results show that increasing vibration frequency enhances the plastic deformability of the copper foils, which can be explained by the formation of equiaxial dislocation cells.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Multidisciplinary Sciences
H. Erdle, T. Boehlke
Summary: In this work, a physically based dislocation theory of plasticity is derived within an extended continuum mechanical context. An orientation-dependent grain boundary flow rule is introduced for the modelling of dislocation pile-up at grain boundaries and dislocation transmission through grain boundaries. The conventional grain boundary modelling approach according to Gurtin fails to satisfy the single-crystal consistency check for the limit case of adjacent grains that hold no misorientation, thus a slip system coupling based on a geometric measure of slip system compatibility is introduced. The developed grain boundary model reveals two grain boundary states, microhard and microcontrolled, for misaligned grains, enabling slip activation at grain boundaries based on the dislocation pile-up stress.
PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
F. J. Dominguez-Gutierrez, A. Ustrzycka, Q. Q. Xu, R. Alvarez-Donado, S. Papanikolaou, M. J. Alava
Summary: MD simulations of nanoindentation on FeNiCr multicomponent materials reveal that the presence of Cr reduces the mobility of dislocation loops and increases their area. Analysis shows that Cr plays a critical role in increasing the hardness of these alloys.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2022)
Article
Engineering, Mechanical
Aaditya Lakshmanan, Jiangyi Luo, Iman Javaheri, Veera Sundararaghavan
Summary: A 3D PD model of crystal plasticity (CP) is presented for predicting fine-scale localization in polycrystalline microstructures, showing successful simulation results in comparison with experimental data and CPFEM. The PD model is able to simulate grain averaged strains and well-resolved regions of strain localization observed in experiments.
INTERNATIONAL JOURNAL OF PLASTICITY
(2021)
Article
Materials Science, Multidisciplinary
Chris Hardie, Rhys Thomas, Yang Liu, Philipp Frankel, Fionn Dunne
Summary: A classical crystal plasticity formulation based on dislocation slip was extended to include dislocation channelling and strain softening observed in irradiated alloys. The model's performance was evaluated using experimental data on Zircaloy-4, showing good capture of the engineering stress-strain response but sensitivity in simulating characteristic strain heterogeneity.
Article
Computer Science, Interdisciplinary Applications
Antonio LaTorre, Man Ting Kwong, Julian A. Garcia-Grajales, Riyi Shi, Antoine Jerusalem, Jose-Maria Pena
JOURNAL OF COMPUTATIONAL SCIENCE
(2020)
Article
Engineering, Biomedical
Yun Bing, Daniel Garcia-Gonzalez, Natalie Voets, Antoine Jerusalem
JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS
(2020)
Article
Materials Science, Multidisciplinary
S. Garzon-Hernandez, D. Garcia-Gonzalez, A. Jerusalem, A. Arias
MATERIALS & DESIGN
(2020)
Review
Biochemistry & Molecular Biology
Miren Tamayo-Elizalde, Haoyu Chen, Majid Malboubi, Hua Ye, Antoine Jerusalem
Summary: Several research programmes have shown the impact of Transcranial Ultrasound Stimulation on neuronal functions, but the underlying mechanisms are still unclear. A multiphysics setup combining nanoindentation and patch clamp systems allows for loading, imaging, and recording of single neurons in a perturbed mechanical environment, potentially important for studying the multiphysics of the brain at the cell level.
PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY
(2021)
Article
Biotechnology & Applied Microbiology
Anna Schroder, Tim Lawrence, Natalie Voets, Daniel Garcia-Gonzalez, Mike Jones, Jose-Maria Pena, Antoine Jerusalem
Summary: Resting state functional magnetic resonance imaging (rsfMRI) and underlying brain networks offer a promising avenue for evaluating functional deficits without active patient participation. A numerical framework has been proposed to predict resting state network disruption following head impact, utilizing precalculated cases and machine learning layer for accurate prediction. Although more clinical data is required for full validation, this approach opens the door to on-the-fly prediction of rsfMRI alterations and reverse-engineered accident reconstruction through rsfMRI measurements.
FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY
(2021)
Article
Mathematics, Interdisciplinary Applications
Duncan Field, Yanis Ammouche, Jose-Maria Pena, Antoine Jerusalem
Summary: A modular pipeline is proposed for improving the constitutive modeling of composite materials, focusing on subject-specific spatially-varying brain white matter mechanical properties. The method involves extracting white matter microstructural information, generating representative volume elements (RVEs) with randomly distributed fiber properties, running finite element analyses, calibrating a mesoscopic constitutive model, and implementing a machine learning layer for predicting constitutive model parameters. The methodology can predict calibrated mesoscopic material properties with high accuracy when location-specific fiber geometrical characteristics are provided.
COMPUTATIONAL MECHANICS
(2021)
Article
Acoustics
Haoyu Chen, Antoine Jerusalem
Summary: Low-intensity, low-frequency ultrasound is a promising technique for non-invasive nerve modulation, but there is currently no consensus on optimal sonication parameters. Simulation results suggest the influence of sonication parameters under different conditions.
ULTRASOUND IN MEDICINE AND BIOLOGY
(2021)
Article
Biology
Ciara Felix, Davide Folloni, Haoyu Chen, Jerome Sallet, Antoine Jerusalem
Summary: A numerical model was used to investigate the effects of transcranial ultrasound stimulation on white matter electrical activity, revealing a relationship between the degree of alteration in white matter tracts and the connectivity fingerprint of different cortical regions. The results highlight the importance of minimizing spillage on neighboring tracts to maintain functional connectivity with other regions when modulating the target area.
COMPUTERS IN BIOLOGY AND MEDICINE
(2022)
Article
Engineering, Multidisciplinary
Yanis Ammouche, Antoine Jerusalem
Summary: The Monte Carlo method is commonly used for uncertainty estimation in mechanical engineering design. However, it has limitations in terms of computational time and scalability. To overcome these limitations, more efficient approaches like the Galerkin stochastic finite element method (GSFEM) and the collocation method have been proposed. GSFEM provides accurate output statistics, is sampling independent, and allows for modular operations. However, its application to nonlinear mechanical behavior is relatively unexplored.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2022)
Article
Engineering, Biomedical
Haoyu Chen, Ciara Felix, Davide Folloni, Lennart Verhagen, Jerome Sallet, Antoine Jerusalem
Summary: Low-intensity transcranial ultrasound (TUS) has been demonstrated to have the potential for non-invasive neuromodulation, but its underlying mechanisms and optimal sonication parameters are still unclear. This study proposes a multiscale modeling framework to examine the energy states of neuromodulation under TUS, and demonstrates the potential of this framework in identifying optimized acoustic parameters for TUS neuromodulation.
ACTA BIOMATERIALIA
(2022)
Article
Engineering, Multidisciplinary
Yanis Ammouche, Antoine Jerusalem
Summary: Stochastic methods, especially the Galerkin Stochastic Finite Element Method (GSFEM), have gained attention in Computational Mechanics for considering the stochasticity of material parameters and geometrical features. We propose an extension of GSFEM called A posteriori Finite Element Method (APFEM), which uses uniform distributions for parametric studies as a postprocessing step after the simulation. APFEM is advantageous in Bayesian inference as it allows for exact random evaluations without further simulations. Examples demonstrate APFEM's potential in metamaterial design, buckling analysis, friction coefficient inference, and cancer surgical planning.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)
Article
Mathematics, Applied
Van Dung Nguyen, Charlotte Kirchhelle, Amir Abdollahi, Julian Andres Garcia Grajales, Dongli Li, Kamel Benatia, Khariton Gorbunov, Sylvin Bielle, Alain Goriely, Antoine Jerusalem
Summary: The Finite Element Method (FEM) has limitations in problems with excessive element deformation, while dynamic remeshing is not suitable for complex geometries due to computational cost and limitations. Meshless methods (MM), although more expensive, can address these limitations. By coupling FEM and MM in a FEM-MM scheme, computational efficiency can be maintained while accurately modeling large deformation scenarios.
FINITE ELEMENTS IN ANALYSIS AND DESIGN
(2023)
Article
Physics, Multidisciplinary
Casey Adam, Celine Kayal, Ari Ercole, Sonia Contera, Hua Ye, Antoine Jerusalem
Summary: This study demonstrates that general anaesthetics affect the viscoelasticity and functional activity of cells simultaneously, and that the alterations in firing and viscoelasticity are correlated.
COMMUNICATIONS PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Celine Kayal, Miren Tamayo-Elizalde, Casey Adam, Hua Ye, Antoine Jerusalem
Summary: This study demonstrates that changes in membrane potential induce changes in the mechanical properties of individual neurons. Neuronal storage and loss moduli were found to be lower for positive voltages than negative voltages.
Article
Engineering, Mechanical
Lili Zhang, Zesheng Zhang, Mehrdad Negahban, Antoine Jerusalem
EXTREME MECHANICS LETTERS
(2019)
Article
Nanoscience & Nanotechnology
Jie Zhang, Xiaoyang Chen, MingJian Ding, Jiaqiang Chen, Ping Yu
Summary: This study enhances the compositional inhomogeneity of relaxor ferroelectric thin films to improve their dielectric temperature stability. The prepared films exhibit a relatively high dielectric constant and a very low variation ratio of dielectric constant over a wide temperature range.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Xiaoyu Chen, Ranran Zhang, Hao Zou, Ling Li, Qiancheng Zhu, Wenming Zhang
Summary: Polyaniline-manganese dioxide composites exhibit high conductivity, long discharge platform, and stable circulation, and the specific capacity is increased by providing additional H+ ions to participate in the reaction.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Xutao Huang, Yinping Chen, Jianjun Wang, Gang Lu, Wenxin Wang, Zan Yao, Sixin Zhao, Yujie Liu, Qian Li
Summary: This study aims to establish a novel approach to better understand and predict the behavior of materials with multi-scale lamellar microstructures. High-resolution reconstruction and collaborative characterization methods are used to accurately represent the microstructure. The mechanical properties of pearlite are investigated using crystal plasticity simulation and in-situ scanning electron microscopy tensile testing. The results validate the reliability of the novel strategy.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Cheng Chen, Fanchao Meng, Jun Song
Summary: This study systematically investigated the unfaulting mechanism of single-layer interstitial dislocation loops in irradiated L12-Ni3Al. The unfaulting routes of the loops were uncovered and the symmetry breaking during the unfaulting processes was further elucidated. A continuum model was formulated to analyze the energetics of the loops and predict the unfaulting threshold.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Darshan Bamney, Laurent Capolungo
Summary: This work investigates the formation of adjoining twin pairs (ATPs) at grain boundaries (GBs) in hexagonal close-packed (hcp) metals, focusing on the co-nucleation (CN) of pairs of deformation twins. A continuum defect mechanics model is proposed to study the energetic feasibility of CN of ATPs resulting from GB dislocation dissociation. The model reveals that CN is preferred over the nucleation of a single twin variant for low misorientation angle GBs. Further analysis considering GB character and twin system alignment suggests that CN events could be responsible for ATP formation even at low m' values.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Bing Han, Zhengqian Fu, Guoxiang Zhao, Xuefeng Chen, Genshui Wang, Fangfang Xu
Summary: This study investigates the behavior of electric-field induced antiferroelectric to ferroelectric (AFE-FE) phase transition and reveals the evolution of atomic displacement ordering as the cause for the transition behavior changing from sharp to diffuse. The novel semi-ordered configuration results from the competing interaction between long-range displacement modulation and compositional inhomogeneity, which leads to a diffuse AFE-FE transition while maintaining the switching field.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Akib Jabed, Golden Kumar
Summary: This study demonstrates that cryogenic rejuvenation promotes homogeneous-like flow and increases ductility in metallic glass samples. Conversely, annealing has the opposite effect, resulting in a smoother fracture surface.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Xin Ji, Yan Chong, Satoshi Emura, Koichi Tsuchiya
Summary: A heterogeneous microstructure in Ti-15Mo-3Al alloy with heterogeneous distributions of Mo element and omega(iso) precipitates has achieved a four-fold increase in tensile ductility without a loss of tensile strength, by blocking the propagation of dislocation channels and preventing the formation of micro-cracks.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Amit Samanta, Prasanna Balaprakash, Sylvie Aubry, Brian K. Lin
Summary: This study proposes a combined large-scale first principles approach with machine learning and materials informatics to quickly explore the chemistry-composition space of advanced high strength steels (AHSS). The distribution of aluminum and manganese atoms in iron is systematically explored using first principles calculations to investigate low stacking fault energy configurations. The use of an automated machine learning tool, DeepHyper, speeds up the computational process. The study provides insights into the distribution of aluminum and manganese atoms in systems containing stacking faults and their effects on the equilibrium distribution.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Guowei Zhou, Yuanzhe Hu, Zizheng Cao, Myoung Gyu Lee, Dayong Li
Summary: In this work, a physics-constrained neural network is used to predict grain-level responses in FCC material by incorporating crystal plasticity theory. The key feature, shear strain rate of slip system, is identified based on crystal plasticity and incorporated into the loss function as physical constitutive equations. The introduction of physics constraints accelerates the convergence of the neural network model and improves prediction accuracy, especially for small-scale datasets. Transfer learning is performed to capture complex in-plane deformation of crystals with any initial orientations, including cyclic loading and arbitrary non-monotonic loading.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Pengfei Yang, Qichang Li, Zhongying Wang, Yuxiao Gao, Wei Jin, Weiping Xiao, Lei Wang, Fusheng Liu, Zexing Wu
Summary: In this study, the HER performance of Ru-based catalysts is significantly improved through the dual-doping strategy. The obtained catalyst exhibits excellent performance in alkaline freshwater and alkaline seawater, and can be stably operated in a self-assembled overall water splitting electrolyzer.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Ilias Bikmukhametov, Garritt J. Tucker, Gregory B. Thompson
Summary: Depositing a Ni-1at. % P film can facilitate the formation of multiple quintuple twin junctions, resulting in a five-fold twin structure and a pentagonal pyramid surface topology. The ability to control material structures offers opportunities for creating novel surface topologies, which can be used as arrays of field emitters or textured surfaces.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Zening Yang, Weiwei Sun, Zhengyu Sun, Mutian Zhang, Jin Yu, Yubin Wen
Summary: Multicomponent oxides (MCOs) have wide applications and accurately predicting their thermal expansion remains challenging. This study introduces an innovative attention-based deep learning model, which achieves improved performance by using two self-attention modules and demonstrates adaptability and interpretability.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Ze Liu, Cai Chen, Yuanxun Zhou, Lanting Zhang, Hong Wang
Summary: This study attempts to address the gap in cooling rates between thin film deposition and bulk metallic glass (BMG) casting by correlating the glass-forming range (GFR) determined from combinatorial materials chips (CMCs) with the glass-forming ability (GFA) of BMG. The results show that the full-width at half maximum (FWHM) of the first sharp diffraction peak (FSDP) is a good indicator of BMG GFA, and strong positive correlations between FWHM and the critical casting diameter (Dmax) are observed in various BMG systems. Furthermore, the Pearson correlation coefficients suggest possible similarities in the GFA natures of certain BMG pairs.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Mike Schneider, Jean-Philippe Couzinie, Amin Shalabi, Farhad Ibrahimkhel, Alberto Ferrari, Fritz Koermann, Guillaume Laplanche
Summary: This work aims to predict the microstructure of recrystallized medium and high-entropy alloys, particularly the density and thickness of annealing twins. Through experiments and simulations, a database is provided for twin boundary engineering in alloy development. The results also support existing theories and empirical relationships.
SCRIPTA MATERIALIA
(2024)
