Article
Chemistry, Multidisciplinary
Mohammad Asrafusjaman, Jakiul Islam, M. Azizar Rahman, AbuI Kashem Mohammad Akther Hossain
Summary: Density functional theory-based ab-initio calculations were performed to analyze the structural properties, mechanical stability, ductility/brittleness behaviors, optical response, electronic characteristics, and superconducting transition temperature of chiral TaRh2B2 and NbRh2B2 compounds under pressure. Both compounds exhibited mechanical stability and ductile behavior. The reflectivity spectra indicated their potential as efficient reflecting materials in the visible energy region. The Debye temperatures and superconducting transition temperatures were influenced by applied pressure, suggesting the possibility of changing superconducting properties.
Article
Materials Science, Multidisciplinary
Z. Zerrougui, M. A. Ghebouli, T. Chihi, Sameh Ahmed, L. Krache, B. Ghebouli, M. Reffas, M. Fatmi
Summary: The crystal structure and properties of the C14H12Br2S3 molecule were investigated, showing that the lattice parameters calculated using the LDA/CA-PZ method are in better agreement with experimental values. The band gap energy and Mulliken charges were also calculated.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Chemistry, Multidisciplinary
Linfeng Lan, Qi Di, Liang Li, Bin Liu, Xu Yu, Pance Naumov, Hongyu Zhang
Summary: Flexible luminescent crystals with mechanical compliance are potential building blocks for lightweight single-crystal flexible optoelectronics. In this study, a methoxybenzylidene)amino)phenyl)acrylonitrile compound with different polymorphs and a solvate form was reported, exhibiting distinct mechanical properties. The root-cause for the observed mechanical differences was investigated through single-crystal X-ray diffraction and mechanical testing. Two mechanically compliant forms, unsolvated polymorph B and solvate C, were tested as flexible single-crystal optical waveguides.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Eli Sutter, Jacob S. French, Peter Sutter
Summary: The successful synthesis of orthorhombic GeSe2 nanoribbons was reported, with investigations revealing its characteristic Raman spectrum and wide bandgap properties. This discovery holds significant implications for applications in optoelectronics and energy conversion.
Review
Chemistry, Multidisciplinary
Peter R. Spackman, Arnaud Grosjean, Sajesh P. Thomas, Durga Prasad Karothu, Pance Naumov, Mark A. Spackman
Summary: This review provides a critical and comprehensive overview of experimental measurements of complete elastic constant tensors for molecular crystals, comparing them with calculations from different methods. The comparisons identify outliers and aim to stimulate further research correlating mechanical properties with crystal structure.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Materials Science, Multidisciplinary
Ayesha Tasnim, Md. Mahamudujjaman, Md. Asif Afzal, R. S. Islam, S. H. Naqib
Summary: The pressure-dependent physical properties of binary SnS compound were studied using density functional theory. It was found that SnS is mechanically stable but brittle under ambient conditions. However, with increasing pressure, it becomes ductile. The compound also exhibits elastic anisotropy and has a semiconducting ground state band structure with a small band gap, which becomes metallic under pressure. The compound has mixed bonding characteristics and is a good absorber of ultraviolet light. The reflectivity of SnS increases with pressure and is nonselective over a wide spectral range.
RESULTS IN PHYSICS
(2023)
Article
Physics, Condensed Matter
Zakariae Darhi, Siham Malki, Hajar Abbadi, Larbi El Farh, Ibtissam Guesmi, Allal Challioui
Summary: First-principles calculations using density functional theory (DFT) were conducted to investigate the properties of ZnAs compound. The results showed that ZnAs is a semiconductor with an indirect band gap and high optical conductivity, making it a potential candidate for optoelectronics. Additionally, ZnAs exhibited good thermoelectric properties with a high-power factor and close to unity figure of merit.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Multidisciplinary
Deshuang Tu, Jianyu Zhang, Yunxiao Zhang, Herman H. Y. Sung, Lijie Liu, Ryan T. K. Kwok, Jacky W. Y. Lam, Ian D. Williams, Hong Yan, Ben Zhong Tang
Summary: This study investigates the dependence of material structures and properties on molecular motions at the molecule and aggregate levels by designing and synthesizing luminogens with aggregation-induced emission (AIE). Experimental and theoretical analysis show that the active intramolecular motions at the excited state affect the structural conformations and emission of the molecules at single-molecule level, while the restriction of intramolecular motions in the nano/macroaggregate state leads to less twisted conformations with bright emission. Intermolecular motions in the macrocrystals of certain luminogens can be activated through external perturbations, allowing the crystals to undergo reversible deformation and exhibit excellent elastic performance.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Materials Science, Multidisciplinary
Lei Wei, Jing Yu, Lihua Yao, Lei Zhang
Summary: Through density functional theory, it was found that orthorhombic WAlB exhibits good mechanical stability under hydrostatic pressure, with elastic constants and moduli increasing as the pressure rises. The study also revealed changes in optical properties and sound velocity under high pressure.
JOURNAL OF MATERIALS RESEARCH
(2022)
Article
Multidisciplinary Sciences
Qing Zhang, Qingdong Ou, Guangyuan Si, Guangwei Hu, Shaohua Dong, Yang Chen, Jincheng Ni, Chen Zhao, Michael S. Fuhrer, Yuanjie Yang, Andrea Alu, Rainer Hillenbrand, Cheng-Wei Qiu
Summary: Recent research has shown that highly asymmetric and unidirectional phonon polaritons can be excited by directly patterning high-symmetry crystal structures. Structural engineering in high-symmetry vdW materials allows versatile and robust control over the propagation of phonon polaritons, opening up new possibilities for controlling infrared polaritons.
Article
Chemistry, Multidisciplinary
Jake I. Gold, Jonathan K. Sheavly, Nanqi Bao, Huaizhe Yu, Juriti Rajbangshi, James J. Schauer, Victor M. Zavala, Nicholas L. Abbott, Reid C. Van Lehn, Manos Mavrikakis
Summary: Computational chemistry calculations are widely used in the atom-scale design and understanding of interfaces of liquid crystal mixtures. A combination of density functional theory calculations and classical molecular dynamics simulations allows for predicting the interfacial composition and organization of a binary liquid crystal mixture and studying its evolution into a uniform orientation inside the liquid crystal.
Article
Physics, Fluids & Plasmas
Zi-Le Wang, Zhirong Liu, Wenhui Duan, Zhi-Feng Huang
Summary: This study examines the effects of three-point direct correlation on properties of the phase field crystal (PFC) modeling, including the control of various ordered and disordered phases and their coexistence. It reveals that these effects significantly impact the stability regimes of ordered phases, phase diagrams, and elastic properties of the system compared to the original PFC model. The study also demonstrates the capability of the PFC approach in modeling both solid and soft matter systems.
Article
Geochemistry & Geophysics
Alexey Skovas, Yuriy Roganov, Vyacheslav Roganov
Summary: The analysis of singularity points in anisotropic models is crucial for seismic modeling and seismic data processing, affecting ray tracing, seismic amplitudes, seismic wave polarization, and multiarrival.
Article
Materials Science, Multidisciplinary
Junyun Chen, Pan Ying, Yufei Gao, Xudong Wei, Baozhong Li, Quan Huan, Kun Luo
Summary: This study presents a novel carbon phase oC(36) with outstanding thermodynamic, elastic, and superconducting properties. The carbon phase undergoes a transition from semiconductor to one-dimensional conductivity under external pressure, showing remarkable hardness and strength.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Physics, Condensed Matter
Md Ashraful Alam, F. Parvin, S. H. Naqib
Summary: In this study, the density functional theory (DFT) was used to investigate the properties of predicted monoclinic and orthorhombic structures of MgVH6 under different pressures. It was found that both structures are chemically stable, but the orthorhombic structure is mechanically unstable. The monoclinic structure exhibits ductility up to 15 GPa, while the orthorhombic structure shows ductility in the range of 125 GPa to 200 GPa. The orthorhombic structure exhibits superhard character at 100 GPa and has a high melting temperature. Additionally, the superconducting transition temperature was theoretically calculated for the orthorhombic structure and found to be within the range of 88.55 K to 22.11 K.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Ke Zhan, Yalong Zhang, Sixin Zhao, Zheng Yang, Bin Zhao, Vincent Ji
Summary: The friction coefficient slightly decreased after triple SP process under 5N, attributed to low roughness value and hardened surface. The wear resistance of all shot-peened samples was enhanced under the measured loads, mainly due to high hardness of gradient hardening layers. Comparing to the original crystalline material, local corrosion resistance was enhanced after dual SP and triple SP processes but deteriorated after single SP process, attributed to variation of surface roughness.
JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE
(2022)
Article
Materials Science, Multidisciplinary
Lianbo Wang, Shilong Xing, Zizhen Shen, Huabing Liu, Chuanhai Jiang, Vincent Ji, Yuantao Zhao
Summary: In the Ni-Ti-CeO2 nanocomposite coatings, Ti microparticles are responsible for microstructure evolutions, while CeO2 nanoparticles are mainly in charge of microstructure homogeneity. The complementary action of the two particles results in satisfactory spatial microstructures and improved hardness.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Physics, Applied
Ze Chai, Xiaokang Huang, Jijin Xu, Zhiyuan Yu, Vincent Ji, Chuanhai Jiang, Xiaoqi Chen
Summary: The study suggests that the size-dependent intragrain strain energy plays a crucial role in nanograin growth and texture transition, while the low nanograin boundary mobility in Cu films may be associated with strained-lattice migration and faceted-boundary migration.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Materials Science, Coatings & Films
Lei Bao, Kun Li, Jiayi Zheng, Yalong Zhang, Ke Zhan, Zheng Yang, Bin Zhao, Vincent Ji
Summary: Shot peening can improve stress corrosion cracking resistance, but it may also cause localized corrosion pitting. By studying different shot peening processes on AA 7075-T6 aluminum alloy, it was found that dual shot peening can alleviate localized corrosion pitting and reduce stress corrosion cracking depth.
SURFACE & COATINGS TECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Zhihua Liu, Hao Zhao, Jianpeng Li, Zhitao Niu, Vincent Ji
Summary: In this study, a suitable constitutive model was selected and its parameters were determined through experiments to investigate the relationship between flow stress and strain during the ultrasonic surface burnishing process (USBP). The quasi-static and dynamic mechanical responses of 18CrNiMo7-6 alloy steel were obtained and a modified Johnson-Cook constitutive model was established based on test data. The modified model exhibited improved accuracy and suitability for predicting the stress flow behavior of the alloy steel during USBP.
JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE
(2023)
Article
Metallurgy & Metallurgical Engineering
Zhihua Liu, Hao Zhao, Chenhui Zhang, Zhanshu He, Vincent Ji
Summary: Ultrasonic surface rolling process (USRP) is a technique that improves the fatigue performance of a metal material by improving its surface properties. This study investigated the change in surface residual stress field of 18CrNiMo7-6 alloy steel during USRP and the effects of different machining parameters on it through numerical simulation and experiments.
TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS
(2023)
Article
Materials Science, Multidisciplinary
Chengxi Wang, Xiao Xiong, Lin Yang, Yang Hong, Shuohong She, Hao Zhang, Huabing Liu, Vincent Ji, Mengnie Li
Summary: The effect of shot peening on the erosion-corrosion property of nickel-aluminium bronze was investigated. The results show that shot peening increases hardness and compressive residual stress, altering the erosion-corrosion mechanism. With increasing peening intensity, the primary reason for material removal shifts from ductile deformation coupled with selective phase corrosion to brittle cleavage-like fracture, emphasizing the importance of strain-hardening capacity in erosion-corrosion performance. However, the mass loss rate can be reduced by up to 30% by implementing appropriate peening intensity.
Article
Materials Science, Multidisciplinary
Xun Li, Junfei Zhang, Qiang Zhang, Xianwei Zhang, Vincent Ji, Jinlong Liu
Summary: WC-13Co (wt.%) composite with Fe added was fabricated via pressureless sintering. The microstructure and mechanical properties were investigated using X-ray Diffraction (XRD), Scanning Electronic Microscopy (SEM), Energy Dispersive Spectroscopy (EDS), and Vickers hardness tester. The effect of Fe and C content on the microstructure and mechanical properties in the W-Co-Fe-C system was quantitatively analyzed, and the position of added Fe in the lattice of the composites was clarified. The growth behavior of WC in liquid CoFe was found to be different from that in liquid Fe.
Article
Engineering, Mechanical
Yalong Zhang, Jiakang Wang, Luji Wu, Zhen Wang, Le Liu, Vincent Ji, Shengguan Qu
Summary: The carburized treatment combined with shot peening was used to enhance the fatigue behavior of aeronautic gear steel. The study systematically analyzed the surface integrity and fatigue behavior after carburizing and combined treatment. The results showed that the combined treatment increased surface roughness, microhardness, and residual compressive stress, while reducing the average size of ultra-fine grains. The fatigue limit of the samples treated by combined treatment was increased from 720 MPa to 890 MPa compared to carburized samples. Additionally, higher shot peening jet pressure did not necessarily result in better fatigue limit. Residual compressive stress was identified as an important factor influencing fatigue crack propagation mode.
INTERNATIONAL JOURNAL OF FATIGUE
(2023)
Article
Nanoscience & Nanotechnology
Fang Wang, Ning Dang, Jing Chen, Juan Li, Tong Hu, Wenlong Xiao, Ruixiao Zheng, Vincent Ji, Chaoli Ma
Summary: The microstructures and tensile properties of extruded Mg-4-6Al-2-4Zn-2-3Ca-0-1RE alloys were investigated. Various phases were formed during solidification, and after extrusion, dendritic structures were refined, second phases were fragmented into stripes, and a typical basal fiber texture was formed. Laves phase particles were crushed into nanoparticles, hindering recrystallization and resulting in a high volume fraction of ultra-fine grains. Twinning-induced dynamic recrystallization and continuous dynamic recrystallization dominated the microstructural evolution during extrusion. The volume fraction of second phases played a critical role in recrystallization, and a nearly complete recrystallization degree was achieved in alloys with more than 9 vol% second phases. Classic strengthening models were used to evaluate the strengthening mechanisms, which showed good agreement with experimental results.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2023)
Article
Materials Science, Coatings & Films
Yalong Zhang, Luji Wu, Dapeng Shi, Zhen Wang, Hong Jin, Le Liu, Shengguan Qu, Vincent Ji
Summary: Carburizing combined with ultrasonic surface rolling (USR) was used to reduce the wear rate and coefficient of friction (COF) of a new type gear steel. The microstructure, microhardness, surface morphology, and tribological behavior were studied. The results showed that the combined treatment generated an average surface particle size of 6.67 μm, a microhardness of 918 HV0.2, and a maximum surface compressive residual stress of -468 MPa. The wear rates of carburized specimens and specimens treated with the combined process were 3.16 x 10-15 m3/Nm and 2.98 x 10-15 m3/Nm, respectively. Furthermore, the wear mechanisms differed, with carburized specimens exhibiting three-body wear and specimens treated with the combined process mainly showing adhesive and oxidative wear.
SURFACE & COATINGS TECHNOLOGY
(2023)
Article
Chemistry, Physical
Jiaming Cao, Qingchao Yang, Lianggong Zhou, Huilin Chen, Ke Zhan, Jianan Liu, Ruiqing Ding, Shuxin You, Bin Zhao, Vincent Ji
Summary: In this study, an efficient method to fabricate copper matrix composites (CMCs) with graphene oxide (GO)-carbon nanotubes (CNTs) hybrid reinforcement was reported. The orientation and synergetic effect of GO and CNTs in Cu matrix were systematically investigated. The addition of GO-CNTs hybrid reinforcement changed the preferred crystalline orientation of the Cu matrix and grain refinement effect was observed. The highest thermal conductivity, hardness, and corrosion resistance were achieved due to the synergistic effect and the formation of C-C covalent bonding between GO and CNTs.
Article
Chemistry, Physical
Shilong Xing, Wenlong Zhu, Shuxin You, Wenliang Yu, Chuanhai Jiang, Vincent Ji
Summary: Nickel-tungsten-yttrium oxide (Ni-W-Y2O3) composite coatings were electrodeposited onto low-carbon steel surfaces using a constant current density of 2 A/dm2. The addition of Y2O3 nanoparticles significantly refined the crystallite size of the coatings, leading to improved microhardness and superior tribological properties. The coating containing 10 g/L Y2O3 nanoparticles exhibited the highest wear resistance, highlighting the potential of Y2O3 nanoparticles as an additive for enhancing coating performance.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Review
Chemistry, Applied
Qingchao Yang, Jiaming Cao, Ruiqing Ding, Ke Zhan, Zheng Yang, Bin Zhao, Zhuo Wang, Vincent Ji
Summary: In this paper, the theoretical model and protection mechanism of superhydrophobic surfaces were discussed, and the various fabrication methods and research progress of superhydrophobic coatings on aluminum alloys were reviewed. The multifunctional properties of these coatings, such as self-healing, corrosion resistance, and high-temperature resistance, were summarized along with their applications. Finally, the future development direction of superhydrophobic coatings on aluminum alloys surfaces and current challenges were summarized and prospected.
PROGRESS IN ORGANIC COATINGS
(2023)
Article
Materials Science, Multidisciplinary
Luji Wu, Yongxin Lv, Yalong Zhang, Anhu Li, Vincent Ji
Summary: In this study, the surface integrity of contact fatigue samples with different numbers of running cycles was comprehensively investigated. A fatigue life evaluation method based on the evolution law of surface integrity was proposed. The results showed that the average grain size decreased with the increase in running cycles, while the surface microhardness, residual stress, and surface roughness Ra initially increased and then decreased. The relationships between different surface integrity parameters and fatigue life were plotted, enabling the evaluation of the running state and remaining life of gear samples based on the fatigue life profiles.
