Article
Physics, Multidisciplinary
Yasser Zare, Kyong Yop Rhee
Summary: This article introduces a mechanics model for the electrical conductivity of polymer nanocomposites reinforced with carbon nanotubes (CNT), which successfully predicted empirical results for several examples and found a direct correlation between conductivity and factors such as network size and interphase depth. It also discovered that the conductivities of CNT and interphase are inefficient, while tunneling morphology is advantageous for improving the conductivity of nanocomposites.
EUROPEAN PHYSICAL JOURNAL PLUS
(2021)
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
Xuyao Zhang, Weiguo Li, Ziyuan Zhao, Yi He, Pan Dong, Yanli Ma, Jun Huang
Summary: In this study, a theoretical model was developed based on the Halpin-Tsai equation to predict the tensile modulus of polymer/CNT nanocomposites, taking into account factors like CNT distribution and temperature effects. The model predictions showed good agreement with experimental results, offering a simple approach to forecast the tensile modulus of polymer/CNT nanocomposites across a wide temperature range.
COMPOSITES COMMUNICATIONS
(2021)
Article
Materials Science, Composites
Yasser Zare, Kyong Yop Rhee
Summary: This study focuses on the minimum interfacial shear modulus (S-c) and interfacial shear modulus (S-i) controlling the efficiency of interphase zone in polymer clay nanocomposites. A model based on Kolarik system is developed for modulus of clay-reinforced nanocomposites. Thin clay with complete exfoliation can significantly improve the modulus of nanocomposites.
POLYMER COMPOSITES
(2021)
Article
Chemistry, Physical
Meng Wang, Xiaochen Hang
Summary: New finite element analysis procedures are developed to accurately determine the stress distribution patterns in prestressed composites. The modified procedures consider the effects of polymer curing, prestress application, and interphases' properties. Results indicate that an increase in prestress levels can lead to interphase debonding, while enhanced elastic modulus or coefficient of thermal expansion in interphases results in higher circumferential and axial stress values. Heterogeneous elastic modulus leads to significant stress gradients in the interphase.
Article
Mechanics
Xuyao Zhang, Pan Dong, Mengqing Yang, Jianzuo Ma, Yi He, Ruozhen Zhang, Yong Deng, Weiguo Li
Summary: Lightweight designs in the aerospace field require materials with high stiffness to maintain functionality, which has significantly stimulated the demand for effective characterization and evaluation of Young's modulus. In this study, a comprehensive analytical model of Young's modulus of CNT/metal composites taking into account the effects of interphase and CNT waviness was developed. The developed analytical model provides a simple way to predict temperature dependent Young's modulus of CNT/metal composites, helping to save time and resources by reducing wide temperature domain testing.
COMPOSITE STRUCTURES
(2023)
Article
Instruments & Instrumentation
Francisco J. Canamero, Federico C. Buroni, Ferri M. H. Aliabadi, Luis Rodriguez-Tembleque
Summary: This paper investigates the influence of internal defects, including active phase texture, CNT agglomerations, and interfacial damage, on the piezoelectric performance of composites. The study reveals that interfacial damage significantly affects the piezoelectric constants related to normal strain modes, while the constants related to shear strain remain unchanged. Near the percolation threshold of CNTs, there is a notable improvement in the piezoelectric response. The optimal texture and CNT volume fraction depend on the presence of interfacial damage.
SMART MATERIALS AND STRUCTURES
(2023)
Article
Materials Science, Multidisciplinary
Yasser Zare, Kyong Yop Rhee
Summary: This paper presents a model for the tensile modulus of HNT-reinforced system and validates the predictability of the model through experimental data. The study finds that the modulus of HNT-based system is influenced by various factors, such as the size, modulus, and characteristics of the interphase sections of HNT.
MECHANICS OF ADVANCED MATERIALS AND STRUCTURES
(2022)
Article
Nanoscience & Nanotechnology
Nand Jee Kanu, Achchhe Lal
Summary: This study investigates the mechanically and thermo-initiated nonlinear static and dynamic assessment of the bending response of single-walled carbon nanotubes' (CNTs') fibers with a nanoclay particle reinforced polymer hybrid laminated composite plate under static and dynamic loading. The study explores the effects of various factors on the transverse central deflection response of the laminated hybrid plate.
Article
Agricultural Engineering
Somayeh Ghasemi, Amirhossein Espahbodi, Nima Gharib, Yasser Zare, Kyong Yop Rhee
Summary: This study analyzes the tensile modulus of nanocellulose-reinforced composites and reveals the effects of nanocellulose treatment, radius, and interphase modulus on the relative modulus. The results show that nanocellulose treatment increases the modulus and thickness of the interphase, and the nanocellulose modulus and radius significantly affect the relative modulus, while the interphase modulus only has a significant effect within a certain range.
INDUSTRIAL CROPS AND PRODUCTS
(2023)
Article
Mechanics
M. Vakilifard, M. J. Mahmoodi
Summary: The dynamic moduli and energy dissipation capability of polymer hybrid nanocomposites reinforced with carbon fiber coated by carbon nanotube are studied. The effects of CNT properties, inter-tube distance, waviness, aspect ratio, and loading frequency on the performance of FFNC are analyzed. The proposed model shows acceptable agreements with molecular dynamics simulations and experiments.
EUROPEAN JOURNAL OF MECHANICS A-SOLIDS
(2022)
Article
Materials Science, Characterization & Testing
Suhail Hyder Vattathurvalappil, Mahmoodul Haq, Saratchandra Kundurthi
Summary: Reinforcing polymers with multiple inclusions of different scales and morphologies can enhance and customize the thermo-mechanical properties. Computational material models can predict interphase properties and expedite the development process. This study utilized computational models to predict the tensile modulus of a polymer nanocomposite reinforced with nanoscale iron oxide particles and micro-scale short carbon fibers. The predictions aligned well with experimental results, showing that the effective tensile modulus increases with interphase thickness, aspect ratio, and particle content.
POLYMERS & POLYMER COMPOSITES
(2022)
Article
Mechanics
Pengjie Wang, Qiang Cao, Yucheng Lan, Hanxing Zhu, Sheng Liu, Qing Peng
Summary: Through structure engineering, the mechanical strength of CNT-metal composites can be improved, and a novel CNT-sandwiched tubular copper nanocomposite exhibits exceptionally high reinforcement. It maintains excellent performance at high temperatures, suitable for advanced high-temperature applications.
COMPOSITE STRUCTURES
(2021)
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
Physics, Multidisciplinary
Yasser Zare, Kyong Yop Rhee
Summary: A new model for the conductivity of carbon nanotube (CNT)-based polymer systems has been proposed, taking into account various factors such as CNT size, concentration, and interphase characteristics. Experimental results have shown that high CNT content and abundant interphase can significantly improve the conductivity of the polymer composite.
EUROPEAN PHYSICAL JOURNAL PLUS
(2021)
Article
Chemistry, Applied
Massoud Malaki, Yasser Hashemzadeh, Mehdi Karevan
PROGRESS IN ORGANIC COATINGS
(2016)
Article
Polymer Science
Maryam Mohammadi, Hossein Fazli, Mehdi Karevan, Jamal Davoodi
EUROPEAN POLYMER JOURNAL
(2017)
Article
Materials Science, Characterization & Testing
Hamid Safari, Mehdi Karevan, Hassan Nahvi
Article
Chemistry, Physical
Mehdi Karevan, Shaun Eshraghi, Rosario Gerhardt, Suman Das, Kyriaki Kalaitzidou
Article
Materials Science, Composites
Mehdi Karevan, Kyriaki Kalaitzidou
COMPOSITE INTERFACES
(2013)
Article
Mechanics
Md A. Bhuiyan, Raghuram V. Pucha, Johnny Worthy, Mehdi Karevan, Kyriaki Kalaitzidou
COMPOSITE STRUCTURES
(2013)
Article
Polymer Science
Mehdi Karevan, Kyriaki Kalaitzidou
Article
Chemistry, Multidisciplinary
Mandi Javadinejad, Mohammad Mashayekhi, Mehdi Karevan, Homayoun Hadavinia
Article
Polymer Science
Ahmad Saudi, Mohammad Rafienia, Anousheh Zargar Kharazi, Hossein Salehi, Ali Zarrabi, Mehdi Karevan
POLYMERS FOR ADVANCED TECHNOLOGIES
(2019)
Article
Materials Science, Multidisciplinary
Mohammad Nematollahi, Mehdi Karevan, Peiman Mosaddegh, Mahmoud Farzin
MATERIALS RESEARCH EXPRESS
(2019)
Article
Materials Science, Multidisciplinary
Ali Kiani, Saeed Khazaee, Mohsen Badrossamay, Ehsan Foroozmehr, Mehdi Karevan
JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE
(2020)
Article
Polymer Science
Parisa Kamalian, Saied Nouri Khorasani, Amir Abdolmaleki, Mehdi Karevan, Shahla Khalili, Mohammad Shirani, Rasoul Esmaeely Neisiany
JOURNAL OF POLYMER ENGINEERING
(2020)
Article
Materials Science, Textiles
Mohammad Nematollahi, Mehdi Karevan, Marzieh Fallah, Mahmoud Farzin
FIBERS AND POLYMERS
(2020)
Article
Engineering, Manufacturing
Shaun Eshraghi, Mehdi Karevan, Kyriaki Kalaitzidou, Suman Das
INTERNATIONAL JOURNAL OF PRECISION ENGINEERING AND MANUFACTURING
(2013)
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)
