Article
Materials Science, Coatings & Films
Natalia Makuch, Piotr Dziarski
Summary: This study suggests the possibility of using organic compounds as a boron source for gas bonding. It was found that controlling the temperature of the organic boron source at different temperatures can influence bonding and borocarburizing processes. Gas bonding produced a single-phase Fe2B layer, while borocarburized layer consisted of Fe2B bonded layer and inner carburized zone.
SURFACE & COATINGS TECHNOLOGY
(2021)
Article
Engineering, Chemical
Md. Imran H. Khan, Nishane Patel, Md Mahiuddin, M. A. Karim
Summary: This research aims to investigate the micro-level mechanical properties of plant-based food materials (PBFM) during drying and establish relationships between the elastic modulus, hardness, and stiffness and the moisture content. The study found that the mechanical properties of PBFM remained steady in early stages of drying, but significantly increased in later stages, establishing essential relationships with moisture content during drying.
JOURNAL OF FOOD ENGINEERING
(2021)
Article
Chemistry, Multidisciplinary
Martin Rejhon, Xinliu Zhou, Francesco Lavini, Alessandra Zanut, Filip Popovich, Lorenzo Schellack, Lukasz Witek, Paulo Coelho, Jan Kunc, Elisa Riedo
Summary: It is discovered that two-layer epitaxial graphene films on SiC can undergo a pressure activated phase transition into a sp(3) diamene structure at room temperature, which can significantly increase the hardness of SiC. The hardness increase can reach up to 100% at low loads and up to 30% at high loads. These improved mechanical properties can be explained by the formation of diamene under the indenter's pressure.
Article
Engineering, Manufacturing
Bryan Lim, Hansheng Chen, Zibin Chen, Nima Haghdadi, Xiaozhou Liao, Sophie Primig, Sudarsanam Suresh Babu, Andrew J. Breen, Simon P. Ringer
Summary: Electron beam powder bed fusion (E-PBF) can produce nickel-based superalloy components with minimal cracking and post-processing. However, variations in thermal signatures along the build direction inherent in alloys printed using E-PBF can drive significant changes in the microstructure and associated mechanical properties of the components, as evidenced by an increase in mean elastic modulus and hardness as a function of build height.
ADDITIVE MANUFACTURING
(2021)
Article
Materials Science, Multidisciplinary
Michael Schwaighofer, Luis Zelaya-Lainez, Markus Koenigsberger, Markus Lukacevic, Sebastian Serna-Loaiza, Michael Harasek, Olaf Lahayne, Valentin Senk, Josef Fuessl
Summary: Lignin, a by-product of the pulp and papermaking industry, has potential for development as renewable materials. However, its mechanical properties and dependence on extraction process and feedstock are unknown. This study tested five different lignins extracted using different processes and feedstocks. Evaluation and microstructure analysis showed reliable indentation properties of the porous lignins, and micromechanics homogenization theory revealed the similar mechanical properties of solid lignin in all samples, regardless of chemical structure, with a Young's modulus of 7.1 GPa.
MATERIALS & DESIGN
(2023)
Article
Nanoscience & Nanotechnology
Snigdha S. Jagarlapudi, Heaven S. Cross, Tridip Das, William A. Goddard
Summary: Environmental and toxicity concerns necessitate the replacement of DEHP plasticizer with potential alternatives such as DHS, DEA, 1,4-BDB, and DBS for PVC. The comparison of their tensile, mechanical, and diffusional properties is crucial in determining their competitiveness. This study predicts the effects of these plasticizers on various properties of PVC, and concludes that DBS and DHS show promising potential as green plasticizers for PVC.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Engineering, Geological
Zhaoyang Ma, Ranjith Pathegama Gamage, Chengpeng Zhang
Summary: This study investigated the mechanical properties of alpha-quartz using molecular dynamics simulations of nanoindentation tests. The results showed that the reduced Young's modulus and hardness increase with indentation depth, while decrease with indenter tip size. The findings provide valuable insights into the precise measurement of rock mineral mechanical properties at micro- and nano-scales.
INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES
(2021)
Article
Materials Science, Multidisciplinary
P. Dziarski, N. Makuch, M. Tulinski
Summary: This study investigated the influence of oxidation temperature on the single-phase borided layer. It was found that oxidation at temperatures ranging from 1073 to 1273 K resulted in the formation of a two-zone oxidized layer, with the outer zone containing iron oxides and the inner zone consisting of iron borates. The intensive dissolution of the Fe2B phase at a temperature of 1173 K was identified as the reason for the appearance of the boron-rich FeBO3 phase. Increasing the temperature to 1273 K led to the complete dissolution of the borided layer. No negative impact of oxidation at 1073 K on the nanomechanical properties of iron boride Fe2B was observed.
Article
Nanoscience & Nanotechnology
Luis Umbelino dos Santos, Kaio Niitsu Campo, Rubens Caram, Eder Socrates Najar Lopes
Summary: In this study, the influence of oxygen content on the microstructure and mechanical properties of Ti-Nb alloys was evaluated. The results showed that increasing oxygen content slightly affected the thickness of alpha plates and beta-transus, but improved hardness and compressive yield stress. Solid-solution strengthening by Nb and oxygen, along with microstructural refinement by Nb addition, were responsible for these improvements.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Materials Science, Ceramics
Kaicheng Ma, Jianding Yu, Qin Li, Huan He, Jinqi Ni, Jinghong Fang, Yifei Xiong, Qiang Yuan, Qian Zhang, Tongtong Li
Summary: In this study, high-entropy glasses with superior optical and mechanical properties were achieved by optimizing the composition. The resulting glass demonstrated high refractive index, ultra-high Young's modulus, superior hardness, and colorless transparency, making it suitable for camera and detector lenses.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
G. Karthick, Lavanya Raman, B. S. Murty
Summary: High entropy pyrochlores show potential as dispersoids in oxide dispersed strengthened steels or alloys for nuclear reactors and supercritical boilers. Y-2(TiZrHfMoV)(2)O-7 was synthesized with a nanocrystalline form and optimized to have lower crystallite and particle sizes. Different compositions showed variations in hardness and Young's modulus, with 4C-V having the highest hardness and 4C-Zr having a higher Young's modulus compared to other single-phase compositions.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Materials Science, Multidisciplinary
Changxing Cui, Wen Zhang, Feng Wang, Yanchao Li, Benqi Jiao, Jianrong Xue, Mingming Wu, Lian Zhou, Laiping Li
Summary: The microstructure evolution and mechanical properties of hydrogenated Zircaloy-4 tubes during the thermal decomposition process of precipitated hydrides were investigated. Nanoindentation tests were used to determine the mechanical properties in different states, showing that the modulus, hardness, and yield strength were the highest for the delta-hydrides and increased at 1273K.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2021)
Article
Geosciences, Multidisciplinary
Jianfeng Wang, Yuke Liu, Chao Yang, Wenmin Jiang, Yun Li, Yongqiang Xiong, Ping'an Peng
Summary: This study investigates the relationship between morphological characteristics and mechanical stimuli in the human mesenchymal stem cell (hMSC) constructed biohybrid surfaces of nitrogen and zirconia composites. The results showed that these biohybrid materials have high tolerance to mechanical stimuli and blood flow, which explains why there are various degrees of peripheral mechanical deformation in the in vitro baseline properties of this biological sponge. When mechanical stimuli were applied to the sediment of cultured hMSCs, the trend of pseudobone stimulation became more apparent.
MARINE AND PETROLEUM GEOLOGY
(2022)
Article
Materials Science, Multidisciplinary
H. Joshi, Tuan V. Vu, Nguyen N. Hieu, R. Khenata, D. P. Rai
Summary: An ab-initio density functional theory (DFT) method was utilized to investigate the elastic and thermodynamic properties of Fe2CoAl under hydrostatic pressure. It was found that the compound exhibits a mixture of covalent and ionic bonds, and shows ductility at all pressures considered, with various mechanical and dynamical properties showing linear changes under different applied pressures.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Construction & Building Technology
Van Phi Dang, Huy Viet Le, Dong Joo Kim
Summary: This study investigated the effects of loading rate on the properties of fiber-matrix zone surrounding steel fibers by conducting nanoindentation tests. Ultra-high performance concrete (MU) showed the highest loading rate sensitivity, possibly due to its higher content of ultra-high density calcium silicate hydrate. The results suggest that the higher loading rate sensitivity of MU may be attributed to its higher pressure hardening sensitivity.
CONSTRUCTION AND BUILDING MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Qiuying Du, Baoqi Yin, Si Zhou, Zhixun Luo, Jijun Zhao
Summary: This study observed the high reactivity of Cu-n(-) clusters with O-2, regardless of their open or closed shell structures, and demonstrated the mechanisms of single and double electron transfer models through ab initio calculations. The reaction mechanism between Cu(n)(-)clusters and O-2 provides insights into manipulating the activity and stability of coinage clusters by controlling spin and charge states.
CHINESE CHEMICAL LETTERS
(2022)
Article
Physics, Applied
Li Fu, Chanjuan Shang, Si Zhou, Yu Guo, Jijun Zhao
Summary: This study systematically explores stable one-dimensional structures of transition metal halides and predicts a total of 208 nanowires with diverse electronic and magnetic properties. These nanowires demonstrate many desired characteristics for applications and provide a platform for exploring exotic 1D physics and designing high-performance devices.
APPLIED PHYSICS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Dan Sun, Jijun Zhao
Summary: The study developed a phase-field model to simulate the hardening effect of sessile loops in tungsten caused by neutron irradiation. Experimental observations showed that the size, spatial distribution, and amount of damage loops have a strong impact on their hindrance to dislocation glide. Furthermore, the location where edge dislocations glide through the damage loops significantly affects the hardening effect.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Nanshu Liu, Si Zhou, Jijun Zhao
Summary: By rationally designing heterojunctions, spin injection into semiconductors and homogeneous magnetism can be achieved through photoexcitation. Time-dependent molecular dynamics simulations reveal different dynamic behaviors for the majority and minority spin channels in this heterostructure.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Wei Pei, Pengju Wang, Si Zhou, Jijun Zhao
Summary: This study proposes a strategy for controllable hydrogen fuel storage and retrieval via light-switched CO2-to-HCOOH interconversion. Palladium sulfide nanocluster catalysts with multiple specific functionalities are found through an inverse design approach. The study provides insights into the structure-property relationships and key factors governing the trade-off among various criteria.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Optics
Yan Han, Junfeng Gao, Yanhu Jiang, Xiaodan Wan, Jian-Guo Wan, Jijun Zhao
Summary: This study uses density functional theory calculations to investigate the structure and magnetism of a Mn trimer adsorbed on iridium-doped graphene. The results show that the Mn trimer prefers to locate on top of the Ir atom and forms a fully exposed high-symmetry configuration with large binding energy and hardness of rotation. The ferromagnetic ordering of the Mn trimer on iridium-doped graphene is enhanced five times compared to a free Mn trimer. This enhancement is attributed to the fixed long bond and the C (3v) symmetry of the Mn trimer constrained by the iridium-doped graphene.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2022)
Article
Chemistry, Physical
Xiaoben Zhang, Zhimin Li, Wei Pei, Gao Li, Wei Liu, Pengfei Du, Zhen Wang, Zhaoxian Qin, Haifeng Qi, Xiaoyan Liu, Si Zhou, Jijun Zhao, Bing Yang, Wenjie Shen
Summary: This study reveals the different effects of rutile and anatase phases on the reshaping and redispersion of Pt nanoparticles, achieving opposite catalytic activities by tuning their restructuring behaviors. This provides an effective route for designing catalysts with controlled catalytic structures and reactivities.
Article
Materials Science, Multidisciplinary
Shi-Qi Li, Chuan He, Hongsheng Liu, Luneng Zhao, Xinlong Xu, Maodu Chen, Lu Wang, Jijun Zhao, Junfeng Gao
Summary: 2D materials, particularly Janus III chalcogenide monolayers, show great potential for nonlinear optical response, especially second harmonic generation (SHG). In this study, the SHG responses of nine Janus structures were systematically evaluated, and GaInTe2 exhibited extremely high out-of-plane SHG response, making it promising for ultraviolet NLO devices.
ADVANCED OPTICAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Yanyan Zhao, Yu Guo, Si Zhou, Jijun Zhao
Summary: By using high-throughput first-principles calculations, this study explores 2D ternary compounds of a transition metal (X = Fe, Mn, Cr), Ge, and Te, and identifies ferromagnetic and antiferromagnetic XGT monolayer structures with practical magnetic transition temperatures. The coupling strength of ferromagnetism in XGT monolayers is related to the ratio of the transition metal element, while the band gap opening is affected by the occupancy of transition metal d states and the Te content. This work provides a unique perspective for designing compound functional materials and enriches the family of 2D magnets for technological applications.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Physics, Multidisciplinary
Qinxi Liu, Jianpei Xing, Zhou Jiang, Yu Guo, Xue Jiang, Yan Qi, Jijun Zhao
Summary: This study uses first-principles calculations to design a stable family of 2D FenGeTe2 (4 <= n <= 7) ultrathin films, which exhibit coexisting itinerant and localized magnetism. A thickness-induced magnetic phase transition is observed by adjusting the Fe3+ and Fe2+ content, revealing a universal mechanism for magnetic coupling in complex magnetic systems.
COMMUNICATIONS PHYSICS
(2022)
Article
Chemistry, Physical
Jie She, Wei Pei, Si Zhou, Jijun Zhao
Summary: This study explores the structural and electronic factors that govern the luminescent properties of ligand-protected metal clusters. By using time-dependent density functional theory calculations, the researchers found that the emission wavelength and fluorescence intensity of a particular gold cluster could be adjusted by substituting the central gold atom with different transition metal atoms. The study also reveals the crucial role of dopants, the gold cage, and ligands in the development of light-emitting behavior.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Physics, Multidisciplinary
Yang Xiao-Wei, She Jie, Zhou Si, Zhao Ji-Jun
Summary: The study investigated the excited states and fluorescence properties of boron nitride cage clusters and other fullerene-like clusters through calculations, revealing that these clusters can emit light in the visible range with emission colors including red, orange, blue, and violet. The fluorescence characteristics vary with cluster size and elemental composition changes, affecting the emission wavelength and energy gap of excited states.
ACTA PHYSICA SINICA
(2022)
Article
Materials Science, Multidisciplinary
Chaoyu Li, Shengru Han, Zhifeng Liu, Jijun Zhao
Summary: Using first-principles calculations, this study identifies two extreme states in a synthesized binary fulleride, a superatomic Dirac state and a flat band with extreme effective mass. The coexistence of these states in a semiconductor opens the possibility of constructing Dirac field-effect devices with ultrafast carrier transport.
Article
Chemistry, Multidisciplinary
Yanxia Wang, Qinxi Liu, Xue Jiang, Yi Wang, Jijun Zhao
Summary: In this study, 2D half-metallic antiferromagnets (HMAFs) with both 100% spin polarization and zero net magnetic moment were achieved by alloying Nb with Mn in a 2D inorganic material. The results demonstrate the possibility of designing more 2D HMAFs and advancing next-generation antiferromagnetic spintronic devices.
Article
Chemistry, Physical
Xiaolong Wang, Weiwei Gao, Jijun Zhao
Summary: The study found that applying strain can adjust the excitonic properties of bilayer black phosphorene, changing the contribution of excitons to optical absorption and altering the shape of the first exciton. Strain can reduce the non-adiabatic coupling between VBM and CBM, increasing carrier lifetime.
PHYSICAL CHEMISTRY CHEMICAL 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)
