Article
Polymer Science
Horst Schneider, Matthias Roos, Yury Golitsyn, Kerstin Steiner, Kay Saalwachter
Summary: Interphases with mobility gradients in dynamically inhomogeneous polymer systems may play key roles in material performance. Particle-filled rubber, with favorable rubber-filler interactions, is an example where nanoscale immobilized layers and regions of intermediate mobility may form. Dynamic heterogeneities, including nanometer-sized subdomains, could also be present as indicated by short-time data supporting their presence.
MACROMOLECULAR RAPID COMMUNICATIONS
(2021)
Article
Materials Science, Composites
Sajjad Astaraki, Ehsan Zamani, Hossein Golestanian, Reza Mohamadipoor
Summary: This research investigates the effects of silica nanoparticle content on the elastic modulus of polymer matrix nanocomposites in tension and compression using experimental, numerical, and micromechanical methods. The elastic modulus of the nanocomposites is evaluated through various micromechanical models and the RVE method. The study extensively examines the effects of nanoparticle volume fraction and diameter, interphase thickness, and adhesion exponent on the elastic modulus. The results show that increasing nanoparticle volume fraction, decreasing nanoparticle diameter, increasing interphase thickness, and decreasing interphase adhesion exponent improve the elastic modulus of nanocomposites.
JOURNAL OF COMPOSITE MATERIALS
(2023)
Article
Chemistry, Physical
Yasser Zare, Kyong Yop Rhee, Soo-Jin Park
Summary: A new Halpin-Tsai model is developed to calculate the modulus of halloysite-nanotube based composites considering the nets of filler and interphase. The calculations match well with experimental facts, and the parametric examinations show acceptable outputs.
SURFACES AND INTERFACES
(2023)
Article
Materials Science, Multidisciplinary
Yasser Zare, Kyong Yop Rhee
Summary: Existing models are inadequate for the modulus of nanocomposites due to the neglect of the interphase section. This study introduces an advanced model that incorporates the interphase features and halloysite nanotube size to accurately predict the modulus of HNT-based systems. Experimental results confirm the reliability of the advanced model and demonstrate the significant influence of interphase depth, modulus, and HNT radius on the modulus of the system.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Composites
Mohammad Razavi-Nouri, Amir Masood Rezadoust, Zahra Soheilpour, Keyvan Garoosi, Seyed Reza Ghaffarian
Summary: With the increase in layer thickness, the tensile strength of printed specimens decreased, but the raster angle did not have a significant effect on the properties. In samples containing 3% MWCNT, nanoparticles were reasonably dispersed throughout the matrix.
POLYMER COMPOSITES
(2021)
Article
Engineering, Multidisciplinary
Yasser Zare, Kyong Yop Rhee
Summary: This study progresses the simple model recommended by Kovacs for the tunneling conductivity of graphene-based samples, considering the total contact resistance and interphase pieces. The results show that the dimensions of graphene nanosheets and contact size significantly affect the conductivity and contact resistance.
ENGINEERING SCIENCE AND TECHNOLOGY-AN INTERNATIONAL JOURNAL-JESTECH
(2022)
Article
Chemistry, Physical
Yasser Zare, Kyong Yop Rhee, Soo-Jin Park
Summary: This paper improves the Ji model for predicting the modulus of polymer HNT system, taking into account the HNT network and adjacent interphase section. The results show that the modulus of the system is significantly improved in cases where the HNT radius is small and the interphase depth is large.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Polymer Science
Moises Bustamante-Torres, David Romero-Fierro, Belen Arcentales-Vera, Samantha Pardo, Emilio Bucio
Summary: Polymer nanocomposites combining nanofillers and a polymeric matrix have emerged as interesting materials with outstanding and enhanced properties, particularly in the field of magnetic nanocomposites. Magnetic nanocomposites, due to their response to magnetic fields, have various applications in biomedical fields such as drug delivery and theranostics.
Article
Materials Science, Textiles
Yasser Zare, Kyong Yop Rhee
Summary: This study presents a micromechanics model for the conductivity of polymer nanocomposites comprising of carbon nanotubes (CNT), established by an expanded Takayanagi equation. The model considers the roles of CNT nets, interphase, electron tunneling, and wettability of particles by polymer media in conductivity, with a focus on the contribution of interphase to networks. By studying available equations, the model accurately predicts the conductivity of samples.
FIBERS AND POLYMERS
(2021)
Article
Materials Science, Multidisciplinary
Yasser Zare, Nima Gharib, Kyong Yop Rhee
Summary: This paper investigates the contact distance and effective tunneling conductivity in graphene polymer nanocomposites and proposes relevant equations. The impacts of factors such as graphene dimensions, interphase depth, contact resistance, and filler morphology on the contact distance and conductivity are discussed.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Mechanics
Jian Ge, Lehua Qi, Xujiang Chao, Yibei Xue, Xianghui Hou, Hejun Li
Summary: The effects of the interphase between carbon fiber and pyrolytic carbon on the mechanical behaviors of unidirectional C/C composites were studied through numerical calculations and validation with AFM tests. Results show that the effective transverse properties of unidirectional C/C composites are mainly determined by the interphase modulus, and independent of the interphase thickness and Poisson's ratio.
COMPOSITE STRUCTURES
(2021)
Article
Materials Science, Multidisciplinary
Yasser Zare, Kyong Yop Rhee, David Hui
Summary: This paper defines key factors including interphase part, morphology of nanoparticles (stacked and well-dispersed nanosheets), and tunneling effect in order to determine the effective filler fraction, filler aspect ratio, filler conduction, percolation onset, and the share of graphene producing the nets. The authors also develop the Taherian model for conductivity in graphene-filled systems, taking into account parameters such as effective filler fraction, the share of graphene producing the nets, interphase part, morphology of nanoparticles, and tunneling effect. The model provides accurate predictions for percolation onset and conductivity by considering various factors that affect the conductivity, as demonstrated by experimental data. This model can be applied to optimize the conductivity of graphene-filled samples in electronic devices, including biosensors.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Materials Science, Characterization & Testing
Eliane Espuche
Summary: The objectives of this feature paper are to analyze the gas barrier properties of nanocomposites made from different nanofiller types and synthesis routes based on our work results. It will provide an overview of the governing parameters and demonstrate how they can be adapted or combined to optimize functional properties. The paper will also highlight the benefits of using modelling approaches in combination with experimental studies to better understand transport mechanisms and determine suitable morphologies for specific functional property levels. The importance of utilizing gas transport as a tool to probe materials, particularly interphases, will be emphasized. Finally, new development routes under investigation will be presented.
Article
Materials Science, Composites
Yasser Zare, Kyong Yop Rhee, Soo-Jin Park
Summary: The operative interphase properties around carbon nanotubes networks play a significant role in determining the strength of nanocomposites, with factors such as critical interfacial shear strength and interfacial shear strength defining the depth and power of the interphase area. Experimental results and parametric analyses are used to validate the established model, showing that both very low tau(c) and extremely high tau values can greatly increase the strength of nanocomposites. The strongest and densest interphase around CNT networks can significantly improve the strength of nanocomposites, while poor or thin interphase only has a minor effect on strength. Additionally, the size and density of CNTs also play a role in determining the strength of the nanocomposites.
POLYMER COMPOSITES
(2021)
Article
Materials Science, Multidisciplinary
Mustafa Guden, Sevkan Ulker, Nima Movahedi
Summary: The negative Poisson's ratio (NPR) nano-size and alpha-Cristobalite particle/epoxy composites were prepared and subjected to tensile testing. Increasing the particle volume fraction from 0 to 0.02 improved the elastic modulus and strength of the composites. In contrast to conventional particle reinforced composites, the addition of the nano and alpha-Cristobalite resulted in increased fracture strain, attributed to the intrinsic NPR behavior of the filler.
Article
Materials Science, Characterization & Testing
Oscar Castro, Paolo Andrea Carraro, Lucio Maragoni, Marino Quaresimin
Article
Engineering, Multidisciplinary
Lazaros Tzounis, Michele Zappalorto, Francesco Panozzo, Kyriaki Tsirka, Lucio Maragoni, Alkiviadis S. Paipetis, Marino Quaresimin
COMPOSITES PART B-ENGINEERING
(2019)
Article
Nanoscience & Nanotechnology
M. Monsif, A. Zerouale, N. Idrissi Kandri, R. Bertani, A. Bartolozzi, B. M. Bresolin, F. Zorzi, F. Tateo, M. Zappalorto, M. Quaresimin, P. Sgarbossa
JOURNAL OF NANOMATERIALS
(2019)
Article
Engineering, Manufacturing
L. Maragoni, P. A. Carraro, M. Quaresimin
COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING
(2019)
Article
Engineering, Mechanical
Paolo Andrea Carraro, Lucio Maragoni, Marino Quaresimin
INTERNATIONAL JOURNAL OF FATIGUE
(2019)
Article
Mechanics
Michele Zappalorto, Paolo Andrea Carraro, Riccardo Pietrogrande, Marino Quaresimin
COMPOSITE STRUCTURES
(2020)
Article
Engineering, Multidisciplinary
L. Maragoni, G. Modenato, N. De Rossi, L. Vescovi, M. Quaresimin
COMPOSITES PART B-ENGINEERING
(2020)
Article
Mechanics
Leilei Yan, Keyu Zhu, Niu Chen, Xitao Zheng, M. Quaresimin
Summary: The novel tube-reinforced absorbent honeycomb sandwich structure showed significantly improved compressive properties and energy absorption characteristics compared to traditional honeycomb structures. The addition of CFRP tubes increased the elastic modulus, peak stress, and energy absorption of the honeycomb, leading to enhanced performance. The interaction effects and enhancement mechanism between the absorbent honeycomb and CFRP tube were also discussed, highlighting the competitive advantages of this novel honeycomb sandwich structure.
COMPOSITE STRUCTURES
(2021)
Article
Materials Science, Composites
R. Pietrogrande, P. A. Carraro, M. De Monte, M. Quaresimin
Summary: The proposed criterion predicts the life to crack initiation by evaluating the effective stress in the most critical regions in the matrix, successfully considering the influence of material microstructure and load orientation.
COMPOSITES SCIENCE AND TECHNOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Roberta Bertani, Alessandra Bartolozzi, Alessandro Pontefisso, Marino Quaresimin, Michele Zappalorto
Summary: This work provides a comprehensive overview of the preparation of multifunctional epoxies with improved antimicrobial activity and enhanced mechanical properties through nanomodification. The approaches to achieve antimicrobial activity, methods used to evaluate efficacy, mechanical behaviors of nanomodified epoxies, and the possibility of achieving antimicrobial and mechanical improvement capabilities through nanomodification are discussed. Some examples of mechanical properties of nanomodified polymers and the application of nanoclays in nanomodified epoxies and glass/epoxy composite laminates are also provided.
Article
Materials Science, Composites
P. A. Carraro, A. S. Paipetis, A. Pontefisso, M. Quaresimin, L. Tzounis, M. Zappalorto
Summary: Analytical models were developed in this work to assess the in-plane electric, thermal, and thermoelectric properties of multi-directional composite laminates. The models obtained the apparent laminate Seebeck coefficients and complete coupled thermoelectric constitutive law, which were validated against Finite Element analyses and experimental data. These models are useful tools for designing composite parts capable of harvesting thermal energy and converting it into electrical energy.
COMPOSITES SCIENCE AND TECHNOLOGY
(2022)
Article
Mechanics
Greta Ongaro, Roberta Bertani, Ugo Galvanetto, Alessandro Pontefisso, Mirco Zaccariotto
Summary: In this study, a peridynamics-based approach was used to estimate the effective tensile modulus of nanomodified epoxy resins, which was then applied to analyze the fracture toughness of nanocomposites. Experimental data confirmed the ability of peridynamics-based methods to accurately model the properties of polymer-based nanocomposites.
ENGINEERING FRACTURE MECHANICS
(2022)
Review
Chemistry, Physical
Alessandro Pontefisso, Matteo Pastrello, Michele Zappalorto
Summary: The main aim of this work is to provide a brief overview of the analytical solutions available to describe the in-plane and out-of-plane stress fields in orthotropic solids with radiused notches. Initially, a brief summary on the bases of complex potentials for orthotropic elasticity is presented, with reference to plane stress or strain and antiplane shear problems. The attention is then moved to the relevant expressions for the notch stress fields, considering different types of notches. Examples of applications are presented, comparing the analytical solutions with numerical results.
Article
Polymer Science
Alessandro Pontefisso, Matteo Pastrello, Michele Zappalorto
Summary: This paper provides an analytical solution for stress fields near radiused notches in thick orthotropic plates under shear loading and twisting. The three-dimensional theory of elasticity is reduced to two uncoupled equations in two-dimensional space. The accuracy of the 3D stress field solution for orthotropic plates with radiused notches is discussed by comparing theoretical results and numerical data from 3D FE analyses. The proposed solution can effectively characterize the stress field in plates made with polymeric composite materials.
Article
Polymer Science
Greta Ongaro, Alessandro Pontefisso, Elena Zeni, Francesco Lanero, Alessia Famengo, Federico Zorzi, Mirco Zaccariotto, Ugo Galvanetto, Pietro Fiorentin, Renato Gobbo, Roberta Bertani, Paolo Sgarbossa
Summary: Two nanomicas with different particle size distributions were used to prepare transparent epoxy nanocomposites. The nanocomposites showed homogeneous dispersion and no aggregation of nanoparticles. Despite the good dispersion, no exfoliation or intercalation was observed. The nanocomposites exhibited a slight decrease in transparency and no significant change in thermal behavior. The mechanical characterization revealed an increased Young's modulus but reduced tensile strength. A peridynamics-based approach was implemented to estimate the effective Young's modulus and fracture toughness of the nanomodified materials, and the results were validated against experimental data. The mica-based composites showed high volume resistivity and could be used as insulating materials.
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)
