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
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.
Review
Engineering, Electrical & Electronic
Manojkumar Lokanathan, Palash Acharya, Abdelhamid Ouroua, Shannon M. Strank, Robert E. Hebner, Vaibhav Bahadur
Summary: Dielectric materials with high thermal conductivity have been the focus of research for enhancing performance in electronics packaging and thermal management. Recent developments in nanocomposite dielectric materials have shown promising results, but the assessment of their practical applications requires consideration of various thermal, mechanical, and electrical properties in addition to high TC.
PROCEEDINGS OF THE IEEE
(2021)
Article
Materials Science, Multidisciplinary
Saeed Khaleghi, Mostafa Baghani, Morad Karimpour, Masoud Shariat Panahi, Kui Wang, Majid Baniassadi
Summary: In this research, a novel approach based on a genetic algorithm for modifying the geometry of TPMS structures is developed to enhance their thermal and mechanical properties. The modified MTPMS structures have higher Young's modulus and thermal conductivity and exhibit desirable geometric qualities. Unlike previous studies, these structures can be expressed by simple equations.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Chemistry, Physical
Hongye Chen, Lan Zhang, Pan Guo, Mengru Zhao, Zhixin Chen, Huizhong Ma
Summary: In this study, the electrochromic and mechanical properties of sputtered tungsten oxide (WO3) films on substrates with different surface roughness were investigated. Results showed that tungsten oxide films deposited on fluorine-doped tin oxide with a surface roughness of 21.4 nm exhibited superior electrochromic properties. The film had an optical contrast of 77.1% at 700 nm, and a coloration efficiency of 157.9 cm2C-1. Moreover, it showed good durability and had a smaller decrease in current density and coloration state transmittance compared to other films.
SURFACES AND INTERFACES
(2023)
Article
Materials Science, Ceramics
C. Bi, G. H. Tang, C. B. He, X. Yang, Y. Lu
Summary: This study proposes a method to measure the elastic modulus of silica aerogel using sound speed formulas and validates the accuracy of the fitting formula in different density ranges. The results also show that the glass fiber volume fraction has a significant impact on the elastic modulus of the aerogel composite, while the thermal conductivity is less affected.
CERAMICS INTERNATIONAL
(2022)
Article
Materials Science, Multidisciplinary
J. Payandehpeyman, M. Mazaheri
Summary: A theoretical model describing the effective elastic modulus of exfoliated polymer-clay nanocomposites (PCNs) was developed, considering the geometric and mechanical properties of the clay layer, interphase layer, and matrix. The predictions from the model were compared with experimental data and showed reasonable agreement, indicating the model's effectiveness in analyzing the mechanical properties of PCNs.
MECHANICS OF ADVANCED MATERIALS AND STRUCTURES
(2022)
Article
Polymer Science
Milad Zamanian, Faramarz Ashena Ghasemi, Mehrzad Mortezaei
Summary: The presence of an interphase region significantly affects the elastic modulus of epoxy/silica nanocomposites, with stress transfer playing a crucial role in modulating the mechanical properties. The study highlights the importance of interfacial adhesion and different interphase models in determining the overall elastic modulus of the nanocomposites. Additionally, a comparison between finite element analysis, theoretical models, and experimental data showed good agreement in predicting the elastic modulus of the nanocomposites.
JOURNAL OF APPLIED POLYMER SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Taehun Kim, Seongkyun Kim, Eungchul Kim, Taesung Kim, Jungwan Cho, Changsik Song, Seunghyun Baik
Summary: This study introduces a material that overcomes the trade-off relationship between thermal conductivity and thermal contact resistance, achieving a record-high total thermal conductance. By utilizing a design with a highly conductive hard core and thin soft skin, the thermal contact resistance is successfully reduced, leading to an increase in total thermal conductance.
Article
Computer Science, Interdisciplinary Applications
Seong-Sik Han, Hyun-jin Eom, Min-Su Lee, Tai-Hong Yim, Heung-Kyu Kim
Summary: This study proposes a new metal-based material design with properties comparable to wood by architecturing of metal sheets. Through Design of Experiment (DOE) and finite element analysis, the effect of design variables on material properties was evaluated, with verification of prediction reliability through comparison with experimental results. The study demonstrates the potential of using architecturing of metal sheets to develop new materials with desired properties while incorporating the advantages of metal such as fire resistance and recyclability.
JOURNAL OF COMPUTATIONAL DESIGN AND ENGINEERING
(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
Materials Science, Multidisciplinary
Wei-Zhi Huang, Bo Li, Xi-Qiao Feng
Summary: This study establishes a micromechanical method to theoretically predict the effective surface elastic moduli of solid materials covered with surface microstructures. This is important for analyzing the mechanical properties of miniature devices and structures and for designing advanced functional materials.
MECHANICS OF MATERIALS
(2022)
Article
Thermodynamics
Mengfei Han, Hui Wang
Summary: The overall thermal conductivity of lightweight natural fiber-reinforced cementitious composites is weakly dependent on fiber distribution but significantly affected by fiber content, constituent properties, as well as interphase graded form and thickness. Linear variation of the interphase property can cause higher predictions than nonlinear variation. This study provides fundamental insight about the role of functionally graded interphase in NFRCCs and guides the designing and processing of NFRCCs.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2021)
Article
Physics, Multidisciplinary
Fengjuan Wang, Zhongyi Xin, Jinyang Jiang, Shiyu Sui
Summary: The effect of void morphology on the percolation and physico-mechanical performance of foam concrete is investigated in this study. It is found that void morphology has a significant impact on the permeability and mechanical properties of foam concrete. A percolation-based micromechanical model is proposed to predict the elastic modulus and thermal conductivity of foam concrete. This research provides important insights for the design and multifunctional applications of foam concrete.
FRONTIERS IN PHYSICS
(2023)
Article
Materials Science, Characterization & Testing
Manohar Singh, Jeewan Chandra Pandey
Summary: The objective of this research is to determine the thermal conductivity of the interphase in epoxy alumina nanocomposites. By combining experimental and numerical simulation methods, the thermal conductivity of the interphase is obtained, showing a significantly higher value compared to the base polymer. These findings are crucial for further investigations of heat transfer in this composite material.
POLYMERS & POLYMER COMPOSITES
(2022)
Editorial Material
Physics, Condensed Matter
Masoud Shahrokhi, Bohayra Mortazavi, Fazel Shojaei
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Applied
Camilo Rendon-Piedrahita, Kamal Baba, Robert Quintana, Julien Bardon, Joanna Borek-Donten, Regis Heyberger, Patrick Choquet
Summary: Hydrophobic coatings based on DOCA and PFDA were prepared using postdischarge atmospheric pressure plasma deposition. The addition of HDMA and HDA crosslinkers showed different effects on the wettability and mechanical strength of the coatings.
PLASMA PROCESSES AND POLYMERS
(2022)
Article
Chemistry, Physical
Bohayra Mortazavi, Fazel Shojaei, Alexander V. Shapeev, Xiaoying Zhuang
Summary: Carbon nitride nanoporous lattices, especially C6N7-based monolayers, exhibit stable and strong semiconductor properties with notable absorption of ultraviolet light. The combination of density functional theory (DFT) and machine learning interatomic potentials (MLIPs) provides insights into their energetic stability, electronic properties, mechanical response, and optical characteristics. The study confirms the robustness and efficiency of MLIPs in exploring complex phononic and mechanical/failure responses of low-symmetry and highly-porous conductive frameworks.
Article
Energy & Fuels
Bohayra Mortazavi, Fazel Shojaei, Mehmet Yagmurcukardes, Meysam Makaremi, Xiaoying Zhuang
Summary: In this study, first-principle calculations were used to investigate the structural, dynamic, Raman response, electronic, single-layer exfoliation energies, and mechanical features of ZrX3 (X = S, Se, Te) monolayers. The results indicate that ZrS3 and ZrSe3 monolayers are indirect band gap semiconductors, while ZrTe3 monolayer exhibits metallic behavior. Additionally, ZrX3 nanosheets show highly anisotropic mechanical responses.
Article
Materials Science, Multidisciplinary
Bohayra Mortazavi, Xiaoying Zhuang
Summary: Using state-of-the-art machine-learning interatomic potentials, the phononic and mechanical properties of the qHPC(60) monolayer were explored for the first time. The results showed that the qHPC(60) monolayer exhibits desirable dynamical stability, ultralow thermal conductivity, and low tensile strength.
Article
Materials Science, Multidisciplinary
Bohayra Mortazavi, Xiaoying Zhuang, Timon Rabczuk
Summary: In this study, first-principles calculations were conducted to explore the structural, mechanical, and exfoliation properties of Nb3X8 (X = Cl, Br, I) nanosheets. The results show that Nb3X8 monolayers have lower exfoliation energies and higher mechanical strength. Additionally, it is found that the mechanical characteristics decrease with increasing atomic weight of the halogen atoms in the Nb3X8 nanosheets.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Analytical
P. Hirchenhahn, A. Al Sayyad, J. Bardon, P. Plapper, L. Houssiau
Summary: The biomedical industry increasingly uses polymer/metal hybrid assemblies, and laser welding is an excellent option for assembling them due to its quick process and advantages for biomedical applications. However, studying the molecular-level information of the deeply buried interface between the materials is a challenging analytical task.
Article
Nanoscience & Nanotechnology
B. Mortazavi, F. Shojaei, X. Zhuang
Summary: This study presents the design and synthesis of a novel C36 fullerene 2D network with an isotropic structure, demonstrating outstanding thermal stability and mechanical properties, as well as semiconducting characteristics with an indirect band gap. Machine learning interatomic potentials are utilized to predict the phononic thermal conductivity and tensile strength of the network, showcasing its potential applications in electronics, optics, and mechanics.
MATERIALS TODAY NANO
(2023)
Article
Chemistry, Multidisciplinary
Bohayra Mortazavi
Summary: Based on experimental synthesis and density functional theory calculations, we predicted a stable 2D network structure of B-40 fullerenes for the first time, which exhibits isotropic characteristics and demonstrates energetic, dynamic, and thermal stability. The predicted nanoporous nanosheet shows strong bonding interactions, metallic character, and the potential of a narrow and direct band gap opening under uniaxial loading. This study introduces a promising experimental prospect for the first boron fullerene 2D nanoporous network with an isotropic lattice.
APPLIED SCIENCES-BASEL
(2023)
Article
Chemistry, Physical
Bohayra Mortazavi, Xiaoying Zhuang
Summary: After successfully synthesizing large-area gamma-graphyne layered materials via a reversible dynamic alkyne metathesis approach, the authors explore the thermal and mechanical properties of six different graphyne lattices using machine-learning interatomic potentials. The results reveal high ultimate tensile strengths and low thermal conductivities in graphyne nanosheets, making them promising for novel nanodevice design.
Article
Physics, Condensed Matter
Ali Rajabpour, Bohayra Mortazavi
Summary: This study systematically investigates the thermal expansion coefficients of graphene, phagraphene, C3N, and BC3 monolayers, and finds that the presence of a substrate significantly affects the thermal expansion behavior of 2D materials.
Article
Electrochemistry
Bohayra Mortazavi, Fazel Shojaei, Masoud Shahrokhi, Timon Rabczuk, Alexander Shapeev, Xiaoying Zhuang
Summary: This study successfully synthesized a novel 2D carbon-based material, benzotrithiophene graphdiyne (BTT-GDY), via a bottom-up synthesis strategy. Three novel GDY lattices, BTHP-, BTP-, and BTF-GDY, were designed by replacing S atoms with N, NH, and O. The physical properties, including structural, electronic, mechanical, optical, photocatalytic, and Li-ion storage properties, as well as carrier mobilities, of these novel GDY monolayers were explored. The results showed that BTT-GDYs (X = P, F, T) are direct gap semiconductors, while BTHP-GDY has a narrow indirect band gap. BTF- and BTT-GDYs were predicted to be promising candidates for photocatalytic water splitting, and BTHP-GDY exhibited an ultrahigh Li-ion storage capacity. These findings provide insights into the potential applications of BTT-based GDY nanosheets in nanoelectronics and energy storage and conversion systems.
Article
Engineering, Manufacturing
Fatemeh Mashayekhi, Julien Bardon, Yao Koutsawa, Stephan Westermann, Frederic Addiego
Summary: This study aims to investigate the strain measurement of optical fiber sensors called fiber Bragg grating (FBG) sensors embedded in 3D printed polymeric structures and understand the relationship between the matrix-sensor effective strain transfer and interfacial properties. Printing and surface engineering methods were developed to facilitate the embedding of the FBG sensor into the PLA matrix, including the design of a channel and the use of solvent welding or chemical bonding to improve adhesion. The strain transfer was evaluated through cyclic tensile testing of the PLA specimen and comparing the digital image correlation (DIC) strain measurements on the surface with the FBG strain measurements in the core. The results showed that the strain transfer was primarily affected by the interfacial porosity volume fraction, which should be minimized during sensor embedding.
ADDITIVE MANUFACTURING
(2023)
Article
Chemistry, Physical
Bohayra Mortazavi
Summary: In this article, the properties of carbon and boron nitride holey graphyne monolayers were studied. Experimental results showed that the C-HGY monolayer has an appealing direct gap, while the BN-HGY monolayer is an indirect insulator. The elastic modulus and ultimate tensile strength of the single-layer C-HGY and BN-HGY were predicted to be 127(41) GPa and 105(29) GPa, respectively. The structures were found to have decent stability, ultrahigh negative thermal expansion coefficients and moderate lattice thermal conductivity.
Article
Materials Science, Composites
Bohayra Mortazavi
Summary: Among recent advances in carbon-based nanomaterials, the successful realization of a carbon nanoribbon composed of 4-5-6-8-membered rings is particularly inspiring. This study performed density functional theory calculations to explore the properties of pristine and nitrogen-terminated nanoribbons, finding that they are thermally stable semiconductors with close band gaps. The study also suggests their potential applications in electronics, optoelectronics, and energy storage systems.
JOURNAL OF COMPOSITES SCIENCE
(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)
