Article
Engineering, Multidisciplinary
Sindhu Nagaraja, Ulrich Roemer, Hermann G. Matthies, Laura De Lorenzis
Summary: This study investigates variational phase-field formulations to model zigzag crack patterns in cubic materials. The main objectives are to analyze the behavioral aspects predicted by two fourth-order models and guide the calibration of their unknown parameters, as well as to transition from a deterministic to a stochastic model by introducing a material-related random field. Statistical moments of the phase-field variable are estimated using Monte Carlo, randomized quasi-Monte Carlo, and stochastic spectral methods. The stochastic approach holds significant promise in enabling meaningful predictions of anisotropic fracture with phase-field models.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)
Article
Engineering, Multidisciplinary
Moirangthem Dinachandra, Alankar Alankar
Summary: An adaptive refinement scheme is proposed in this study to reduce the complexity and cost of computations in phase-field models, and the effectiveness of the method is successfully demonstrated.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2022)
Review
Mechanics
X. Zhuang, S. Zhou, G. D. Huynh, P. Areias, T. Rabczuk
Summary: This paper presents an overview of the theories and computer implementation aspects of phase field models (PFM) of fracture. The paper describes the advantages of PFM over other fracture methods and highlights its capabilities in practical applications.
ENGINEERING FRACTURE MECHANICS
(2022)
Article
Mechanics
Sindhu Nagaraja, Pietro Carrara, Laura De Lorenzis
Summary: Experiments and phase-field modeling were used to study the anisotropic elastic and fractural behavior of solar-grade monocrystalline silicon. Tension tests and notch tests were performed to characterize the material's elasticity and fracture toughness. The results showed that phase-field modeling can accurately predict anisotropic brittle fracture in monocrystalline silicon and reproduce different crack patterns.
ENGINEERING FRACTURE MECHANICS
(2023)
Article
Mechanics
Lingyue Ma, Roberto Dugnani
Summary: Phase-field simulations were used to investigate the unstable crack propagation in brittle plates fractured in bending. The study found that the crack front in unstable cracks was nearly elliptical when the cracks were relatively short, with depths less than half the plate's thickness. The intersection angles between the crack front and the free surface were typically 88 degrees +/- 6 degrees. Higher Poisson's ratios resulted in more oblong cracks but had no obvious effects on the intersection angles. The evolution of the crack shape was unaffected by the plate's finite width up to crack lengths equal to 80% of the plate's width.
ENGINEERING FRACTURE MECHANICS
(2022)
Article
Mechanics
Jian-Ying Wu, Yuli Huang, Vinh Phu Nguyen, Tushar Kanti Mandal
Summary: The phase-field cohesive zone model (PF-CZM) is capable of accurately capturing the process of crack nucleation and propagation in Hertzian indentation fracture, without any modification. This is due to the independent treatment of failure strength and fracture energy as material properties.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2022)
Article
Engineering, Multidisciplinary
Tianchen Hu, John E. Dolbow, Zohar Yosibash
Summary: This article discusses crack nucleation observations that present significant challenges for model validation. The observations focus on crack nucleation from V-notched specimens of AISI 4340 steel alloy subjected to four-point bending. Despite the simplicity of the geometry and loading, accurately reproducing the critical forces at crack nucleation across the specimens has been difficult for model-based simulations.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2022)
Article
Mathematics, Interdisciplinary Applications
Stefan Loehnert, Christian Krueger, Verena Klempt, Lukas Munk
Summary: This paper presents an enriched phase-field method for the simulation of 2D fracture processes, which has the potential to greatly reduce computational cost compared to the classical phase-field method. The method combines a phase-field approach with an ansatz transformation and an enrichment technique, allowing for the application of coarser meshes while still obtaining accurate solutions. Unlike classical XFEM / GFEM, this method simplifies the simulation of crack initiation, propagation, and coalescence by not requiring level set techniques or explicit representations of crack geometries.
COMPUTATIONAL MECHANICS
(2023)
Article
Mechanics
Lin Chen, Zhao Wang, Bin Li, Rene de Borst
Summary: The phase-field model employs a regularisation technique to treat discrete cracks in a smeared sense, eliminating the need for considering cracks as geometric discontinuities and avoiding remeshing around crack tips. This method has been applied in the analysis of brittle and cohesive fracture problems.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2023)
Article
Engineering, Multidisciplinary
Tong-Rui Liu, Fadi Aldakheel, M. H. Aliabadi
Summary: In this paper, a new and efficient virtual element scheme for phase field modeling of dynamic fracture is proposed using an explicit time integration scheme. The whole problem is divided into two parts: mechanical and damage sub-problems, treated as elastodynamic and Poisson equations respectively. Benchmark problems are validated to test the performance of the proposed numerical framework, showing good agreement with corresponding numerical and experimental studies. Moreover, VEM outperforms FEM in terms of memory efficiency and choice of element type.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)
Article
Mechanics
Benjamin E. Grossman-Ponemon, Ataollah Mesgarnejad, Alain Karma
Summary: We propose a phase-field formulation for modeling fatigue crack growth over large numbers of cycles. The formulation treats cycle number as a continuous variable and allows for crack growth prediction in arbitrary geometries with one or several cracks under various loading conditions. The proposed model reproduces experimentally measured fatigue growth curves and can predict realistic crack paths.
ENGINEERING FRACTURE MECHANICS
(2022)
Article
Chemistry, Physical
Tong Li, Zhenting Yang, Chenghui Xu, Xinsheng Xu, Zhenhuan Zhou
Summary: In this work, the crack propagation of 2D decagonal QCs is studied using a fracture phase field method. The damage of QCs near the crack is evaluated using a phase field variable, and the crack topology is described by this variable and its gradient. Numerical examples simulate the crack propagation paths of 2D QCs and investigate the effects of the phason field on the crack growth behaviors. The interaction of double cracks in QCs is also discussed.
Article
Materials Science, Ceramics
Roman Papsik, Oldrich Sevecek, Eric Martin, Raul Bermejo
Summary: Crack initiation in brittle materials upon spherical indentation is influenced by tensile radial stresses during loading. The location of crack onset often differs from the site of maximal stress. The initiation forces and location of crack onset depend on geometrical parameters and surface condition. A coupled stress-energy fracture criterion is introduced in this work to describe the initiation of ring cracks in brittle materials, considering the geometry of the contact and the material's inherent strength and fracture toughness. The criterion can explain the location offset of the ring crack upon loading and predict the initiation force, provided surface compressive stresses are considered. The criterion can also estimate the surface residual stress of ceramic parts based on contact damage experiments.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Engineering, Multidisciplinary
Fan Peng, Wei Huang, Y. E. Ma, Z. Q. Zhang, Yao Zhang
Summary: The novel phase field model for brittle fracture, developed based on CS-FEM and considering spectral decomposition, derived second-order stress tensor and fourth-order constitutive tensor, implemented by ABAQUS software, was validated and provided useful suggestions. The proposed method successfully overcomes mesh distortion, with smooth cell number not influencing accuracy, showing advantages over standard FEM in convergence and computing efficiency.
INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS
(2021)
Article
Mechanics
P. C. Sidharth, B. N. Rao
Summary: This study introduces a novel implementation of exponential finite element (EFE) shape functions for predicting fracture responses in functionally graded materials. The proposed approach combines linear finite element (LFE) and EFE shape functions to accurately predict load-displacement responses and crack paths. Comparative analysis demonstrates the superiority of the EFE scheme, even with coarser meshes.
ENGINEERING FRACTURE MECHANICS
(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)