Article
Materials Science, Ceramics
Dangqiang Wang, Hai Mei, Lisheng Liu, Jinyong Zhang
Summary: This study investigates the effect of heating rate on the sintering mechanism of alumina nanoparticle. Molecular dynamics simulations were conducted at different heating rates to observe the migration of atoms and evolution of microstructure during the heating stage. The results reveal that high heating rates change the atomic migration mechanism and lead to nonuniform microstructure and asymmetrical sintered neck formation.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Nanoscience & Nanotechnology
Veera Langi, Guilherme Correa Soares, Shahroz Ahmed, Pasi Peura, Mikko Hokka
Summary: The mechanical behavior and properties of four different multiphase steels were studied in tension at various strain rates. The Q&P steels exhibited higher tensile strength and strain hardening compared to the industrially produced TRIP-assisted steels. The heating rate during deformation was steeper for the Q&P steels, but the TRIP-assisted steels had higher uniform elongation and maximum temperatures before failure.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2023)
Article
Materials Science, Ceramics
Wolfgang Rheinheimer, Xin Li Phuah, Lukas Porz, Michael Scherer, Jaehun Cho, Haiyan Wang
Summary: Flash sintering of SrTiO3 is characterized by high heating rates, resulting in increased dislocation density and plasticity, which facilitates the densification of ceramic powder compacts.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2023)
Article
Engineering, Chemical
Rohit Singh, Varun Sharma
Summary: A Molecular Dynamics (MD) simulation and experimental validation were conducted on the sintering process of nano tungsten carbide (WC) powder. The key aspects of the process were analyzed and the simulation results were compared to experimental values. The study provides important insights into the sintering process.
ADVANCED POWDER TECHNOLOGY
(2022)
Article
Mechanics
Akira Todoroki, Tatsuki Oasada, Masahito Ueda, Ryosuke Matsuzaki, Yoshiyasu Hirano
Summary: This study proposes a simple method to reinforce the lay-up direction of 3D-printed composites. By inserting a reinforcing bar with continuous carbon fibers into a through hole and applying a large electric current to melt the bar and fuse it to the part, the stiffness and strength of the part are effectively increased.
COMPOSITE STRUCTURES
(2021)
Article
Thermodynamics
Hubert Langevin, Nicolo Giordano, Jasmin Raymond, Louis Gosselin
Summary: An apparatus and analytical approach were developed to assess thermal conductivity and thermal diffusivity in shallow unconsolidated deposits using an oscillatory thermal response test (O-TRT). After validation through numerical modeling, the results demonstrate that the analytical approach, with the use of correction factors, can accurately estimate thermal conductivity and thermal diffusivity with an accuracy of less than 2%. This study shows that O-TRTs are a valuable method for estimating thermal conductivity and thermal diffusivity.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Chemistry, Multidisciplinary
Pavel Nikitin, Ilya Zhukov, Dmitrii Tkachev, Alexander Kozulin, Alexander Vorozhtsov
Summary: The AlMgB14-based material obtained by spark plasma sintering contains 94% AlMgB14 phase and 6% MgAl2O4 spinel phase, with a relative density of 98.6%. It has an average microhardness of 29 GPa and a tensile strength of 56 MPa. The fracture is characterized by a single straight tensile crack.
Article
Materials Science, Composites
Besma Sidia, Walid Bensalah
Summary: The study focuses on the tribological and mechanical properties of the mollusk shell (MS)-ultrahigh molecular weight polyethylene (UHMWPE) biocomposite against stainless steel. Results show that the addition of MS particles enhances the mechanical properties of UHMWPE, while the biocomposite exhibits high tribological performance compared to pure UHMWPE in terms of specific wear rate and coefficient of friction. The correlation between mechanical and tribological properties is examined, with the coefficient of friction showing reasonable correlation with hardness, fracture strain, fracture strength, and Young's modulus of the MS-UHMWPE biocomposite.
POLYMER COMPOSITES
(2021)
Article
Green & Sustainable Science & Technology
Xiaoguang Cai, Jiayu Feng, Sihan Li, Honglu Xu, Weiwei Liu, Xin Huang
Summary: The interaction between reinforcement and soil is crucial in geotechnical engineering, especially in the use of geosynthetics as reinforcement. This study conducted tensile and pull-out tests on a uniaxial geogrid to investigate its mechanical behavior. It was found that an increase in normal stress enhances the tensile force and secant tensile stiffness of the geogrid under lateral confinement. The pull-out force of the geogrid also increases with an increase in longitudinal rib percentage. The apparent friction coefficient obtained through analysis based on French specifications is relatively safe compared to experimental values.
Article
Environmental Sciences
Junxi Cheng, Zhushan Shao, Teng Xu, Wei Wei, Rujia Qiao, Yuan Yuan
Summary: Using construction spoil to sinter brick is an effective way to reduce environmental impacts, and microwave sintering technology can greatly improve sintering efficiency.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2021)
Article
Materials Science, Multidisciplinary
Xin Li Phuah, Jie Jian, Han Wang, Xuejing Wang, Xinghang Zhang, Haiyan Wang
Summary: This study demonstrates the use of in situ transmission electron microscopy (TEM) heating to observe ceramic nanoparticles in real-time under ultra-high heating rates up to 1200 degrees C/s. It was found that ultra-high heating rate is highly effective in densifying 3 mol.% yttria-stabilized zirconia nanoparticles, while less effective for 8 mol.% yttria-stabilized zirconia or zinc oxide due to competing diffusion mechanisms.
MATERIALS RESEARCH LETTERS
(2021)
Article
Engineering, Geological
Mahmoud Alneasan, Mahmoud Behnia, Abdel Kareem Alzo'ubi
Summary: This study investigated tensile fracturing in different rock types under static and quasi-static strain rates, finding that increasing strain rate leads to higher crack propagation speed while decreasing strain rate helps improve parameters associated with hydraulic fracturing. Width and tortuosity are also affected by strain rate.
INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES
(2022)
Article
Materials Science, Multidisciplinary
Mardiana Said, Muhammad Firdaus Mohd Nazeri, Nurulakmal Mohd Sharif, Soorathep Kheawhom, Ahmad Azmin Mohamad
Summary: Solder butt joints prepared by microwave hybrid heating (MHH) showed higher strength and better corrosion resistance compared to conventional reflow.
Article
Polymer Science
Palaiam Siddikali, P. S. Rama Sreekanth
Summary: This research investigates the effects of electroless metal layer coating on the mechanical, tribological, and surface properties of pure polyethylene terephthalate glycol (PETG) and multi-walled carbon nanotube (MWCNT)-PETG composites. The study reveals that the metal-layer-coated PETG-MWCNT exhibits improved performance compared to uncoated samples, suggesting its potential for various applications.
Article
Physics, Applied
Huadian Zhang, Jungmin Jeon, Farzin Rahmani, Sasan Nouranian, Shan Jiang
Summary: Molecular dynamics simulations were used to study the effects of core volume fraction on the uniaxial tensile properties of sintered Ti/Al bimetallic core/shell nanoparticles during selective laser sintering. The results showed that a higher Ti core volume fraction resulted in a stronger chain structure and higher tensile strength. The heating rate had a more pronounced effect on the tensile strength of products with larger core volume fraction, while room-temperature relaxation had little effect on tensile strength except for specific conditions. Higher strain rates improved tensile strength, while lower strain rates enhanced ductility, especially in products with residual single atomic chain.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
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)