Article
Optics
Manish Kumar, Abhishek Raj, Arvind Kumar, Subhash Sharma, Hemant Bherwani, Ankit Gupta, Avneesh Anshul
Summary: The first principle calculations on double perovskite Nd2CoMnO6 (NCMO) reveal its structural, electronic, magnetic, and optical properties, showing a ferromagnetic nature with a narrow band gap and increasing optical conductivity with photon energy up to a maximum value before decreasing.
Article
Chemistry, Physical
Seok-Mo Kang, Tae Wan Kim, Nam-Hoon Kim, Sung-Jin Kim, Jung-Hyuk Koh
Summary: The composition of lead-free piezoelectric ceramics (1 - x)(Bi0.5Na0.5)TiO3-x(Ba0.5Sr0.5)TiO3 with excellent piezoelectric properties was investigated in this study. Crystal analysis, electrical and piezoelectric properties were analyzed based on the content of BST composition. It was found that the optimal composition was 0.12 BST, which exhibited a phase change from rhombohedral to tetragonal structure, the highest permittivity, and the highest values of P-r, d(33), k(p), and Curie temperature (T-m). These results confirm that 0.12 BST is the optimal composition for (1 - x)BNT-xBST piezoelectric ceramics.
Article
Chemistry, Physical
Yashasvi Naik, Disha Mehta, P. R. Parmar, P. B. Thakor
Summary: We report on the structural and optoelectronic properties of a novel halide monolayer, MgClBr, using first-principles calculations. The material exhibits a wide direct band gap and shows stability under different conditions. It has potential applications in water splitting, UV-emitters, detectors, electrically insulators, and non-reflective overlay materials.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Akash Kumar, Jagpreet Singh
Summary: Research indicates that the choice and mechanical properties of substrate materials are crucial for energy harvesting in PEH design. By designing various models and optimizing substrate materials, significant improvements in energy output can be achieved, along with proposing a greedy approach for further enhancement. This study opens up a discussion for manufacturing new substrate materials to increase energy harvesting in PEH.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Materials Science, Ceramics
Guohao Li, Gang Tian, Yuzhi Zhai, Juan Du, Le Zhao, Weijie Kuai, Yongfeng Lai, Minglei Zhao, Limei Zheng
Summary: This article reports on the fabrication of highly textured CaBi4Ti4O15 BLSF ceramics using spark plasma sintering technique. The textured samples exhibit excellent piezoelectric properties, thermal stability, and high electrical resistivity, making them potential candidates for high-temperature piezoelectric sensor or detector applications.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2022)
Article
Nanoscience & Nanotechnology
Yea-Lee Lee, Hyungseok Lee, Seunghun Jang, Jeongho Shin, Taeshik Kim, Sejin Byun, In Chung, Jino Im, Hyunju Chang
Summary: TEXplorer is a web-based platform designed to collect and share all types of thermoelectric materials data, provide valuable tools for data processing and visualization, and predict thermoelectric properties through machine learning models. This study used TEXplorer to collect and manage the thermoelectric dataset of SnSe and Bi2Te3 with various doping/alloying elements, aiming to explore the complex relationship between these elements and the thermoelectric properties of the host materials. The web-based interactive data platform enables efficient management and utilization of experimental and computational datasets, supporting the acceleration of data-driven materials research and autonomous material synthesis.
Article
Chemistry, Physical
Tao Wang, Minhong Jiang, Lin Li, Shuai Cheng, Huan Lu, Penghan Ren, Yanguang Zhao, Guanghui Rao
Summary: Lead-free piezoelectric single crystals based on K0.5Na0.5NbO3 (KNN) were prepared using the Seed-Free, Solid-State Crystal Growth (SFSSCG) method, and the effects of MnO2 doping on their structural and electrical properties were investigated. The results showed that MnO2 doping promoted crystal growth and improved electrical properties. The crystal size reached a maximum value of about 18 x 17 x 2 mm³ at a MnO2 content of x = 0.005. The addition of MnO2 resulted in a color change from light yellow to dark brown. XRD analysis revealed that the crystal structure remained unchanged with the addition of MnO2. The crystals exhibited a two-phase perovskite structure with decreasing content of the orthorhombic phase and increasing content of the tetragonal phase. The crystals had a parallel lamellar domain structure composed mainly of 180° ones. The crystal with x = 0.003 exhibited the smallest average domain width and the highest piezoelectric constant of 568 pC/N, as well as excellent overall performance.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Liucheng Liu, Yi Yu, Fangguang Kuang, Shengfeng Zhou, Haoran Gong
Summary: The study reveals that the orientation of the PdCu-Mo2C interface plays a crucial role in determining interface strength, with the Mo2C(001)/PdCu(110) interface showing the highest strength. The formation of these interfaces based on a PdCu substrate is effective and thermodynamically stable, suggesting their potential formation in actual samples. The electronic structure further provides insights into the cohesion properties of these interfaces.
Article
Materials Science, Multidisciplinary
Zhiqiang Ma, Nanxiang Jia, Chunchun Li, Li Ning, Yujie Dang, Hongliang Du, Fei Li, Zhuo Xu
Summary: Piezoelectric single-crystal composites with 2-2 type (2-2 PSCCs) have attracted attention for acoustic transducer applications. This study investigated the influence of alternating current polarization (ACP) on the properties of 2-2 PSCCs and found that ACP samples showed improved piezoelectric and dielectric properties compared to direct current polarized (DCP) samples. The improvement was related to the grown domain size in single crystals.
Article
Materials Science, Multidisciplinary
Junbo Yu, Shuyong Jiang, Dong Sun, Peng Lin, Yanqiu Zhang
Summary: In this study, the mechanical properties of Nd2Fe14B phase, h-Nd2O3 phase, and c-Nd2O3 phase under hydrostatic pressure were calculated using density functional theory. The results showed that Nd2Fe14B phase is brittle, while h-Nd2O3 and c-Nd2O3 phases are ductile, with h-Nd2O3 showing better plasticity. The electronic structures were also analyzed to reveal the mechanisms behind the mechanical properties, showing that the brittleness of Nd2Fe14B phase is related to covalent bonds, and the plasticity changes in h-Nd2O3 and c-Nd2O3 phases under hydrostatic pressure are due to electronic structure localization.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Engineering, Electrical & Electronic
Md Sarwar Pervez, Md Faruk Hossain, M. A. I. Nahid
Summary: In this study, the electronic and magnetic properties of MnxZn1-xO at various manganese concentrations were investigated using first principle calculations. The results show a correlation between different Mn concentrations and specific band gap characteristics, while density of states calculations reveal the impact of different atomic states on the band gap.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Review
Chemistry, Multidisciplinary
Chunyu Yang, Jianying Ji, Yujia Lv, Zhou Li, Dan Luo
Summary: This paper systematically reviews the mechanism and classification of piezoelectric materials, as well as their applications in cell, tissue, sensing, and repair indicator monitoring in the process of bone regeneration.
Article
Materials Science, Ceramics
Zhi Tan, Jingwen Xi, Jie Xing, Bo Wu, Qiming Zhang, Qiang Chen, Jianguo Zhu
Summary: This study presents a systematic orientational average method using first-principle calculations to estimate the piezoelectric properties of polycrystalline ferroelectric materials. The method bridges the gap between single crystal and polycrystal ferroelectric materials and contributes to the further study of piezoelectric polycrystals. The piezoelectric properties of bismuth layer-structured ferroelectrics (BLSFs) are investigated using this method, revealing the importance of polarization stretching and slipping in BLSFs' piezoelectricity.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2022)
Article
Engineering, Mechanical
Weicheng Kong, Chengwen Sun, Dejun Kong
Summary: TiO2-Cu composite coatings with high TiO2 content were fabricated on Ti6Al4V alloy by laser cladding to improve its tribological properties in the bioengineering field. The effects of TiO2 mass fraction on the microstructure and chemical compositions of obtained composite coatings were investigated. The coefficients of friction and wear rates of TiO2-Cu coatings were investigated, and the wear mechanism was studied. The results show that TiO2 plays a significant role in reducing friction and improving wear resistance. The wear mechanism is dominated by abrasive wear with slight adhesive wear.
Article
Chemistry, Multidisciplinary
Ying Kong, Feng Liu, Baojin Ma, Jiazhi Duan, Wenhu Yuan, Yuanhua Sang, Lin Han, Shuhua Wang, Hong Liu
Summary: The study proposes a method for regulating macrophage polarization using electrical signals derived from a piezoelectric material, which enhances the M1 polarization of macrophages, inhibits tumor cell proliferation, and provides a powerful tool for engineering macrophages for immunotherapy.
Article
Crystallography
Xiaoniu Tu, Kainan Xiong, Sheng Wang, Yanqing Zheng, Erwei Shi
JOURNAL OF CRYSTAL GROWTH
(2020)
Article
Crystallography
Fan Liao, Yan Zhao, Ziyun Chen, Yanqing Zheng, Hongbing Chen
Summary: A relaxor-based ferroelectric single crystal with different nominal compositions was grown by the vertical Bridgman process. The single crystals showed improved piezoelectric properties and changes in domain structure when polarized with alternating current voltage, as well as exhibited characteristic emission peaks in the luminescent spectra related to Sm3+ ions transition.
Article
Physics, Condensed Matter
Jianfei Liu, Ao Liu, Yunlin Chen, Xiaoniu Tu, Yanqing Zheng
Summary: In this study, Praseodymium and magnesium co-doped LiNbO3 crystals were grown using the Bridgman method to absorb idler generated by the quasi parametric chirped pulse amplification system. The optical properties of the crystal showed a transmittance of about 75% at 3200 nm and 1064 nm, with an obvious absorption band at 1588 nm. Additionally, doping Mg2+ was found to improve the thermal properties of the crystal, and the laser damage threshold of the co-doped crystal was significantly increased.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Physics, Multidisciplinary
Ji Wang, Yanqing Zheng, Yunlin Chen
Summary: This paper investigates the ultra-broadband amplification and noncollinear phase-matching geometry in quasi-parametric chirped pulse amplification (QPCPA). A novel triple-wavelength phase-matching geometry is proposed that can support stable ultra-broadband amplification in QPCPA.
Article
Optics
Jianfei Liu, Ge Liu, Zhaolong Wang, Yunlin Chen, Xiaoniu Tu, Yanqing Zheng
Summary: This article investigates the nonlinear characteristics and damage behavior of Tm:YCOB crystal and compares it with YCOB crystal. Raman spectra were used to analyze the functional groups causing the nonlinear characteristics of Tm0.1Y0.9COB. The study examines the nonlinear refraction and weak absorption of Tm0.1Y0.9COB crystals from the perspectives of electronic and thermal effects. The weak absorption values and differences in absorption values in three optical axes were measured and analyzed. Finally, the higher damage threshold of Tm0.1Y0.9COB compared to YCOB was discussed.
OPTICS COMMUNICATIONS
(2022)
Article
Optics
Hu Zhou, Zhigang Sun, Siqin Yan, Xinyuan Wang, Hongbing Chen, Yanqing Zheng
Summary: The Dy3+ : YCOB crystal exhibits high transmittance, specific heat, and thermal diffusion coefficient. The Y-axis-oriented Dy3+ : YCOB crystal has the largest absorption and emission cross-sections. The fluorescence lifetime and emission cross-section make it suitable for yellow laser operation.
JOURNAL OF LUMINESCENCE
(2022)
Article
Materials Science, Multidisciplinary
Shuai Wang, Kainan Xiong, Sheng Wang, Yanqing Zheng, Xiaoniu Tu, Cheng Ji, Ningzhong Bao, Honglang Li
Summary: This study successfully grows continuous and smooth GaN films on LGS substrates using MOCVD method by choosing CTAGS as a more stable crystal structure. The single-crystalline nature of the GaN films is confirmed by TEM and EBSD measurements. This research is of great importance in promoting the development of GaN-based devices.
Article
Optics
Jingui Ma, Kainan Xiong, Peng Yuan, Xiaoniu Tu, Jing Wang, Guoqiang Xie, Yanqing Zheng, Liejia Qian
Summary: This study reports the application of a specially designed crystal in quasi-parametric chirped-pulse amplification, which can improve pump depletion and laser amplification efficiency, paving the way for the development of ultraintense laser technology.
LIGHT-SCIENCE & APPLICATIONS
(2022)
Article
Materials Science, Ceramics
Zhuo Tang, Zhigang Sun, Yanqing Zheng, Guojian Chen, Xiaohua Li, Linwen Jiang
Summary: Novel Sm3+-activated YCa4O(BO3)3 (YCOB) phosphors with high color purity, excellent thermal stability, and high luminescence quantum efficiency were developed. The optimal doping concentration of 5% mol was found to exhibit remarkable color purity of 97.73%. The synthesized phosphors showed a high internal quantum efficiency of 76.54% and were promising for red-backlight display and indoor illumination.
CERAMICS INTERNATIONAL
(2023)
Article
Chemistry, Multidisciplinary
Chengkai Ren, Weirong Chen, Xiaoniu Tu, Sheng Wang, Kainan Xiong, Liming Shen, Ningzhong Bao, Yanqing Zheng, Erwei Shi
Summary: In this study, the bending strength of YCOB samples with different orientations was measured using a three-point bending test. The results showed that Y-cut and Z-cut samples had higher bending strengths in the XZ principal plane, indicating obvious anisotropy. The contribution of cleavage planes (201) and (101) to fracture was discussed in detail based on the theorem of energy minimum.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Hu Zhou, Zhigang Sun, Fupiao Wang, Yunlin Chen, Yanqing Zheng
Summary: Dy:YCOB and Dy,Tb:YCOB single crystals with different doping ratios were grown by the Bridgman technique for generating tunable yellow lasers. The control crystal had a segregation coefficient K-eff of 0.924 for Dy3+ and 0.871 for Tb3+. The absorption and emission cross-sections and fluorescence lifetimes were measured for the crystals. The results indicate that the 5%Dy,1.25%Tb:YCOB crystal is a potential laser crystal for generating tunable yellow lasers.
Article
Chemistry, Multidisciplinary
Kainan Xiong, Xiaoniu Tu, Zhenyong Man, Sheng Wang, Yanqing Zheng, Tomoaki Karaki, Erwei Shi
Summary: Various SmxY1-xCa4O(BO3)(3) crystals with good quality were grown successfully by the Czochralski method. The unit cell dimensions increased with the amount of Sm added. The crystals exhibited low dielectric losses and high thermal stability, making them important candidate materials for high-temperature piezoelectric applications.
Article
Chemistry, Multidisciplinary
Weirong Chen, Xinchao He, Xiaoniu Tu, Kainan Xiong, Sheng Wang, Xiaomeng Sun, Xuejie Zhang, Yanqing Zheng, Erwei Shi
Summary: In this study, a two-inch b-axis Er0.12Y0.88COB crystal was successfully grown using the Czochralski method. The crystalline quality, composition, and optical homogeneity of the Er:YCOB crystal were evaluated. The results demonstrate that the Er:YCOB crystal has good crystalline quality, compositional homogeneity, and potential applications in the mid-infrared band.
Article
Chemistry, Multidisciplinary
Kainan Xiong, Sheng Wang, Xiaoniu Tu, Zhenyong Man, Yanqing Zheng, Tomoaki Karaki, Erwei Shi
Summary: CTGS crystals are excellent high temperature piezoelectric materials grown by the Czochralski method. The crystals exhibit strong surface exposure on specific faces, with varying growth rates. They also demonstrate consistent piezoelectric properties and electrical resistivities at different temperatures.
Article
Chemistry, Multidisciplinary
Xinchao He, Zhigang Sun, Xiaoniu Tu, Sheng Wang, Kainan Xiong, Hongbing Chen, Xiaoyan Zhang, Liming Shen, Yanqing Zheng
Summary: An HoCa4O(BO3)(3) crystal with a b-direction of 1 inch was successfully grown and analyzed for crystalline quality and structure, with wavelength settings for quasi-parametric chirped-pulse amplification (QPCPA) technology application identified. The study also investigated the specific heat, thermal diffusion coefficient, and thermal conductivity of the crystal to ensure it meets the requirements for QPCPA application.
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)
