Article
Materials Science, Multidisciplinary
M. A. Torkaman-Asadi, M. A. Kouchakzadeh
Summary: In this article, the fracture characteristics of single-layer graphene sheets are examined, with a focus on the impact of atomistic modeling on the results. Two different models are compared, and it is found that loading patterns and boundary conditions are the main factors causing variations in the results. Additionally, in pre-cracked graphene, the parameters are strongly affected by the initial defect, particularly the crack tip.
INTERNATIONAL JOURNAL OF FRACTURE
(2023)
Article
Chemistry, Physical
Rajan Singh, Rajiv K. Kar
Summary: The surface functionalization of graphene oxide (GO) with l-cysteine shows promise for enzymatic and non-enzymatic bio-sensing and biomedical applications. Characterizing Cys-GO through spectroscopy techniques revealed differences in chemical nature and particle size distribution compared to GO. Computer simulations confirmed that a disulfide bond between Cys-GO sheets stabilizes the structure and reduces random movement, providing insights for the design of graphene-based nanosheets in nanocomposite development and sensing applications.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Engineering, Mechanical
Minh-Quy Le
Summary: In this study, a simple method is proposed to compute stress intensity factors using the nodal tensile stresses revealed by peridynamics with the virial theorem, to analyze fracture parameters. The method is validated for mode I fracture of single edge- and center-cracked plates with a wide range of initial crack length-plate width ratios from 0.1 to 0.5. Crack opening displacement and delta-convergence are also investigated. Results are discussed with analytical and finite element methods.
THEORETICAL AND APPLIED FRACTURE MECHANICS
(2023)
Article
Chemistry, Physical
Gang Seob Jung, Stephan Irle, Bobby G. Sumpter
Summary: Graphene, as a two-dimensional carbon material, has attracted much attention due to its mechanical properties and failure mechanism. This study utilizes molecular dynamics simulations with density functional based tight binding to investigate the initiation of failure in pristine graphene. The findings suggest that a single threshold value for bond order or bond length is insufficient to determine the failure of pristine graphene, and instead, the collective behavior of local atomic groups plays a crucial role in fracture initiation.
Article
Engineering, Multidisciplinary
Shuai Zhu, Hongjun Yu, Liulei Hao, Canjie Huang, Zhen Shen, Jianshan Wang, Licheng Guo
Summary: This work establishes a dynamic domain-independent interaction integral (DII-integral) to extract the dynamic intensity factors (IFs) for Magneto-electro-elastic (MEE) materials. The DII-integral method exhibits superiority over available I-integral methods in studying the dynamic fracture of MEE composites with complex interfaces. After verifying its accuracy, the DII-integral method is applied to investigate the dynamic fracture of PE-MEE-PM layered composites.
APPLIED MATHEMATICAL MODELLING
(2023)
Article
Crystallography
Trevor Wavrunek, Qing Peng, Nidal Abu-Zahra
Summary: This study investigates the tensile properties of Kagome graphene using molecular dynamics simulations. The results show that Kagome graphene has a low bending rigidity and a different wrinkle formation mechanism compared to graphene. The fracture mechanism of wrinkled Kagome graphene is also briefly discussed.
Article
Crystallography
Xu Xu, Zeping Zhang, Wenjuan Yao
Summary: In this study, a new molecular configuration called polycrystalline graphene oxide (PGO) is proposed by introducing grain boundaries into graphene oxide (GO); the stability and mechanical properties of PGO are investigated using molecular dynamics method; it is found that the presence of grain boundaries reduces the mechanical properties of PGO and plays an induction role during the tensile fracture process.
Article
Engineering, Aerospace
A. Zvyagin, A. A. Luzhin, N. N. Smirnov, A. A. Shamina, A. Y. Shamin
Summary: The formation and growth of micro and macro cracks are important mechanisms of solid destruction, especially for space objects. Microcracks in spacecraft may not affect mechanical strength, but can lead to depressurization and loss of life support. Modern fracture mechanics focuses on the mechanism of crack growth.
Article
Chemistry, Physical
J. M. De Sousa, A. L. Aguiar, E. C. Girao, Alexandre F. Fonseca, A. G. Souza Filho, D. S. Galvao
Summary: The newly proposed Penta-graphene membrane exhibits interesting mechanical and electronic properties, including typical band gap values of semiconducting materials. It can withstand up to 20% of strain and shows stress-strain behavior with linear elasticity followed by a plastic regime, involving carbon atom re-hybridization.
Article
Materials Science, Multidisciplinary
S. Ajori, A. R. Eftekharfar
Summary: Classical molecular dynamics simulations were used to investigate the mechanical properties of defective penta-graphene under uniaxial tension. The results showed that defects can tune the Young's modulus and Poisson's ratio, and the material exhibited weak anisotropic behavior.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Crystallography
Hassan Shoaib, Qing Peng, Abduljabar Q. Alsayoud
Summary: Graphene twistronics have attracted attention for their superconductive behavior, but the mechanical properties of twisted trilayer graphene (tTLG) under loading remain challenging. Research findings show that tTLG does not exhibit the same excellent mechanical properties as graphene, but certain aspects are comparable.
Article
Materials Science, Multidisciplinary
Thi-Bao-Tien Tran, Te-Hua Fang, Dinh-Quan Doan
Summary: Nowadays, stacking 2D van der Waals heterostructures, such as GaSe and graphene, provides more opportunities for designing optoelectronic devices. We created GaSe/Graphene heterostructures with various defect lines and studied their mechanical properties using molecular dynamics simulations. We found that the mechanical properties of GaSe/Graphene heterostructures can be greatly enhanced through defect engineering, and the potential applications include stretchable electronics and supercapacitor devices.
MECHANICS OF MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Polina V. Polyakova, Julia A. Baimova
Summary: Molecular dynamics simulation was used to investigate the mechanical properties of multilayered graphene with increased interlayer distance under compression and tension. Different directions showed significantly distinguishable mechanical properties. Two competitive mechanism were found, the crumpling and sliding of graphene layers. Multilayer graphene after compression exhibited high tensile stress combined with high plasticity. The study of such complex architecture is an important step towards the design of advanced carbon nanomaterials with improved mechanical properties.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Materials Science, Composites
Usaid Ahmed Shakil, Saad Nauman, Shukur Bin Abu Hassan, Mohd Yazid Yahya, Ahmad Ilyas Bin Rushdan, Faten Ermala Che Othman, Joseph Selvi Binoj, Norhaniza Yusof
Summary: This study investigates the influence of incorporating different concentrations of nylon 6 short nanofibers into an epoxy matrix on the tensile and viscoelastic properties of nanocomposites. The results showed moderate improvement in modulus, fracture energy, and failure strain, despite a general drop in strength, at an optimum concentration of 0.1 wt% nanofibers. The addition of nanofibers also altered the fracture behavior and introduced energy absorbing interfaces, making the nanocomposites suitable for diverse applications.
POLYMER COMPOSITES
(2022)
Article
Nanoscience & Nanotechnology
E. Aparicio, E. Tangarife, F. Munoz, R. Gonzalez, F. J. Valencia, C. Careglio, E. M. Bringa
Summary: This paper analyzes the mechanical properties of graphene nanoribbons of different sizes through classical molecular dynamics simulations. The results indicate that elastic modulus and fracture behavior are dependent on ribbon size and the empirical potential used.
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)