Article
Physics, Condensed Matter
Sun Zhaolong, Gao Nan
Summary: In this study, the structural stabilities and electronic properties of boron (B)–nitrogen (N) co-terminated diamond (110) surface were investigated using first-principles calculations. It was found that the H/F mixed (H/F = 1.0) adsorption surface was dynamically and thermally stable, and exhibited no surface spin noise or surface-related state. Additionally, it had a positive electron affinity of 1.11 eV, making it a promising candidate for NV-based quantum sensors.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Editorial Material
Physics, Multidisciplinary
Xiaolu Zhu, Yaowen Zhang, Wei Tang, Zhaocang Meng, Wentao Li, Jianjun Zhang, Ju Tang
Summary: First-principles calculations were used to study the stability of He-vacancy clusters and trapping behavior of vacancies for He atoms in Be12Ti. Various metastable microstructures and growth characteristics of He-vacancy clusters were observed. The solution energies of clusters increase with the number of He atoms, and the trapping ability of vacancies for He atoms is stronger.
Article
Multidisciplinary Sciences
Chu-Feng Liu, Weng-Hang Leong, Kangwei Xia, Xi Feng, Amit Finkler, Andrej Denisenko, Jorg Wrachtrup, Quan Li, Ren-Bao Liu
Summary: The article presents an improved design of a hybrid nanothermometer using NV centers and magnetic nanoparticles, demonstrating enhanced temperature sensitivity. This design enables detection of small temperature changes and offers a new tool for studying thermal processes in nanoscale systems.
NATIONAL SCIENCE REVIEW
(2021)
Article
Materials Science, Multidisciplinary
Hui Wang, Shuwei Sun, Lingyao Kong, Wei Zhang, Ying Bai, Min Feng
Summary: Recent research on carbon materials has revealed that they can form various structures, including three-dimensional carbon allotropes. While the piezoelectric properties of these allotropes have not been extensively studied, calculations show promising results, indicating potential applications in active sensors and actuators.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Nuclear Science & Technology
Pengbo Zhang, Xing Wang, Mingliang Wei, Yichao Wang, Tingting Zou
Summary: In this study, we systematically investigated the interactions between helium and different substitutional solute elements in vanadium using first-principles calculations. We found that early transition solutes have attractive interactions with helium, while other solutes have repulsive interactions. The presence of certain solute elements can significantly reduce the diffusion of helium, while others have little effect. Furthermore, the binding of solute elements and vacancy can inhibit the clustering of helium and increase the stability of solute-vacancy clusters.
NUCLEAR MATERIALS AND ENERGY
(2022)
Article
Nuclear Science & Technology
Mingliang Wei, Pengbo Zhang, Shengming Zhou, Xing Wang, Guiqiu Wang, Jijun Zhao
Summary: This study investigates the clustering behaviors and stable configurations of vacancies in vanadium through first-principles investigations. The results show that the average formation energies per vacancy decrease with the cluster sizes, and the reduction is larger when an odd-sized Vn cluster forms an even-sized Vn+1 cluster. The stabilities of vacancy clusters increase with the sizes, and the incremental binding energies exhibit fluctuation trends explained by both size characteristics and the terrace-ledge-kink model. The relationship between vacancy formation/incremental binding energy and Wigner-Seitz area is also estimated. Additionally, a machine learning model based on Linear-SVM is established to predict the formation energies of larger vacancy clusters.
NUCLEAR MATERIALS AND ENERGY
(2022)
Article
Materials Science, Multidisciplinary
Yan-Kun Dou, Yong-Peng Zhao, Xin-Fu He, Jin Gao, Jin-li Cao, Wen Yang
Summary: The formation and migration energies of vacancy defects in three concentrated solid-solution alloys, TiVTa, TiVTa50, and TiVTaNb, were systematically studied using first-principle calculations. It was found that vacancy formation and migration were more difficult in TiVTaNb alloy compared to TiVTa and TiVTa50 alloys. The presence of a larger local lattice distortion in TiVTa alloy facilitated easier vacancy formation. Ti atoms tended to migrate to neighboring vacancies in all three alloys. The addition of Nb improved the migration barrier of atoms diffusing into vacancies in TiVTaNb alloy due to enhanced electron interactions and lattice distortion.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Chunling Zhang, Zhaolong Sun, Nan Gao, Da Li, Hongdong Li
Summary: This study examines the structural and electronic properties of two-dimensional (111) diamond nanofilms with a layer number of n = 3-6 through first-principles calculations. It finds that Janus structures with direct bandgap characteristics and tunable bandgaps are dynamically and thermally stable. Interestingly, these structures exhibit higher electron mobilities compared to hole mobilities, making them favorable for high-performance photocatalysis devices in the visible region.
Article
Materials Science, Ceramics
Juanli Zhao, Wai-Yim Ching, Jiancheng Li, Yun Fan, Yiran Li, Wenxian Li, Bin Liu
Summary: The research on nanocrystalline pyrochlores emphasizes the significance of the surface properties such as structure, composition, and point defect segregation in their thermal, electrical, optical, magnetic, and catalytic performances. Through first-principles calculations, the thermodynamic stabilities, configurations, electronic structures, and oxygen vacancies of low-index (100), (110), and (111) surfaces for A(2)Sn(2)O(7) (A = La, Ce, Pr, Nd, Pm, Sm, Eu, or Gd) are investigated to gain insights into surface-related phenomena. The results reveal that (111) surfaces with A(3)SnO(8) and ASn(3)O(6) terminations exhibit lower surface energies, indicating their stability. In addition, (110) surfaces with A(2)Sn(2)O(8) and A(2)Sn(2)O(6) terminations could also form. The structural stability of these surface structures mainly depends on the number of broken bonds, while the local coordination environment has a minor contribution. Moreover, oxygen vacancies are found to segregate on the surface layer due to the lower energy of breaking bonds during oxygen vacancy formation and the larger relaxation space compared to the bulk counterpart. These findings are valuable for optimizing the performance of these compounds through surface engineering.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Biao Wang, Yurong He, Nikolay Rodionov, Jiaqi Zhu
Summary: This study compares and analyzes the effects of uniaxial and isotropic strains on the thermal conductivity of diamond using first-principles calculations and the phonon Boltzmann transport equation. The findings reveal that the bond length deformation index plays a significant role in the thermal conductivity of diamond under isotropic strain, while both the bond angle and bond length affect the thermal conductivity during uniaxial strain. This study provides essential insights into the strain-thermal conductivity relationships of diamond and other crystalline materials.
MATERIALS TODAY PHYSICS
(2023)
Article
Chemistry, Physical
Hai-Yan Su, Keju Sun, Jin-Xun Liu, Xiufang Ma, Minzhen Jian, Chenghua Sun, Yongjun Xu, Huibin Yin, Wei-Xue Li
Summary: The study reveals that the bridge S vacancy on the Mo edge of MoS2 has a greater catalytic effect in CO2 hydrogenation compared to various threefold S vacancies on the basal plane, leading to almost 100% CO selectivity.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Umberto Celano, Hai Zhong, Florin Ciubotaru, Laurentiu Stoleriu, Alexander Stark, Peter Rickhaus, Felipe Favaro de Oliveira, Mathieu Munsch, Paola Favia, Maxim Korytov, Patricia Van Marcke, Patrick Maletinsky, Christoph Adelmann, Paul van der Heide
Summary: In this study, nonperturbative field distribution mapping in ultra-scaled magnetic nanowires with diameters down to 6 nm was achieved using scanning nitrogen-vacancy magnetometry, enabling localized, minimally invasive magnetic imaging with sensitivity down to 3 μT Hz(-1/2). The imaging revealed the presence of weak magnetic inhomogeneities inside in-plane magnetized nanowires, largely undetectable with standard metrology. The strong magnetic field confinement in the nanowires allowed for the study of the interaction between the stray magnetic field and the nitrogen-vacancy sensor, clarifying the formation mechanisms for technologically relevant magnetic nanostructures.
Article
Materials Science, Multidisciplinary
Jianbing Yang, Xingzhi Pang, Jie Han, Mingjun Pang, Fenggui Wei, Wenchao Yang, Yongzhong Zhan
Summary: This study investigates the effects of vacancies on the mechanical, thermodynamic, and electronic properties of orthorhombic Ti3Sn compound through DFT calculations. Vacancies in Ti3Sn compound can enhance its thermodynamic stability and mechanical properties, with the position of the vacancies playing a significant role. Furthermore, vacancies also impact the electronic structure of Ti3Sn, affecting the strength of bonds and interactions between Ti and Sn atoms.
Article
Thermodynamics
Biao Wang, Xingchun Xu, Yurong He, Nikolay Rodionov, Jiaqi Zhu
Summary: This study investigated the effects of stress, temperature, isotope purity, and feature size on the thermal conductivity of diamond using a first-principles method. The sensitivity to size effects of the thermal conductivity of uniaxially strained diamond differed according to the scale. Isotope purification did not significantly affect the variation rule of the thermal conductivity of strained diamond.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Energy & Fuels
Yong Pan
Summary: The influence of vacancies on the electronic and optical properties of alpha-Ga2O3 semiconductor was studied using first-principles calculations. The results demonstrated that vacancies have a significant impact on the band gap and optical properties of alpha-Ga2O3.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
Shuanghui Zeng, Xue Wang, Yunqian Zhang, Jiaojing Shao, Zhao Ding, Jie Zhao
Summary: A free-standing 3D core/shell composite material CNTs@Co9S8 on nickel mesh has been prepared using a simple two-step method. The composite material exhibits excellent conductivity and charge storage capability, making it a promising candidate for supercapacitor applications.
DIAMOND AND RELATED MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Marieta Belcheva, Georgi Georgiev, Boyko Tsyntsarski, Urszula Szeluga, Lyudmila Kabaivanova
Summary: This study successfully prepared new antibacterial materials by combining activated carbon with metal nanoparticles, taking advantage of the well-known antibacterial activity of metal nanoparticles. The obtained composites exhibited strong antibacterial effects against E. coli and S. aureus, with the antibacterial activity depending on the contact time, bacterial species, nature of the metal, and metal concentration. The findings provide novel materials with antibacterial properties for further development and potential application in hygiene devices.
DIAMOND AND RELATED MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
V. P. Madhurima, Kusum Kumari, P. K. Jain
Summary: In this study, carbon nanomaterials were synthesized using the arc discharge technique, with a focus on optimizing process parameters to improve yield and quality. The materials were characterized using various analytical tools, and their dye adsorption capabilities were evaluated. The results showed that carbon soot had better adsorption performance compared to carbon nanotubes, indicating the potential of these carbon nanomaterials for environmental remediation applications.
DIAMOND AND RELATED MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Zhaolong Sun, Bo Cui, Pingping Liang, Qimeng Liu, Nan Gao, Hongdong Li
Summary: This study explores the potential of hafnium (Hf) terminated diamond surfaces in achieving negative electron affinity (NEA). By using swarm-intelligence structural search and first-principles calculations, the researchers found that Hf-terminated diamond surfaces exhibit stable NEA properties and high thermal stability, making them promising candidate materials for electron emission applications.
DIAMOND AND RELATED MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
N. Soltani, N. Tavakkoli, E. Eslami, L. S. Mirmohammadi
Summary: In this project, a carbon paste electrode modified with graphene and ZnFe2O4 spinel nanoparticles (Gr/ZnFe2O4/CPE) was used to measure naproxen, and various electrochemical methods were used to investigate its behavior. By optimizing the parameters, good measurement results were obtained.
DIAMOND AND RELATED MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Xiwei Cui, Yue Qin, Xin Han, Huanyi Chen, Xinxin Ruan, Hui Zhang, Chengcheng Jiao, Rongqi Mao, Jinglin Hao, Sizhuang Zhao, Shuai Hou, Xiaoxuan Pian, Yandong Wang, Kazuhito Nishimura, Lifen Deng, Nan Jiang
Summary: This paper investigates the friction and wear behaviors of two types of polycrystalline diamonds against different materials. The results show that increasing surface roughness leads to an increase in coefficient of friction. The coefficient of friction and wear rate of ceramic Si3N4 balls are generally lower than those of steel GCr15 balls, except for one type of polycrystalline diamond. Transfer films of SiO2 and its hydrate are observed at the friction interface, which contribute to smoother friction and wear. Carbon-based transfer films are also identified, mainly catalyzed by residual cobalt in the polycrystalline diamonds, leading to a phase transformation.
DIAMOND AND RELATED MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Menglei Sun, Pengjun Li, Mao Wang, Yidan Liang, Xudong Yang, Shujie Pang
Summary: In this study, carbonized polymer dots were synthesized by a one-step hydrothermal method, and silver nanoclusters were synthesized by UV lamp irradiation. They were then self-assembled by electrostatic force to prepare a dual-emission fluorescent nanocomposite that responds to temperature changes. The nanocomposite showed two emission peaks and exhibited excellent linearity between 20°C and 80°C.
DIAMOND AND RELATED MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Mohamed J. Saadh, Durgesh Singh, Diego Mayorga, Anjan Kumar, Maria Albuja, Ahmad Ismael Saber, Mohammed Ahmed Mustafa, Yasser Elmasry, Noubu Sun
Summary: Based on density functional theory, it is found that the C3N monolayer has good adsorption capability for Hg0 and a short recovery time. This study suggests that the C3N monolayer is a promising adsorbent material for efficient control of gaseous mercury.
DIAMOND AND RELATED MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Rajendra Kumar Nare, Sivalingam Ramesh, Vijay Kakani, Yuvaraj Haldorai, Chandrasekaran Karthikeyan, Basivi Praveen Kumar, Nadavala Siva Kumar, Mohammad Asif, S. Naresh Kumar, D. Prakash Babu, K. Ramakrishna Reddy, Visweswara Rao Pasupuleti
Summary: This study examines the latest advancements in carbon nanotube (CNT) supercapacitors and related composites, aiming to identify strategies for enhancing their performance. The researchers used ultrasonication aided hydrothermal technique to synthesize a composite made of nitrogen doped carbon nanotubes and porous NiCo2O4 nanomaterial. The composite electrode exhibited excellent cycling stability and a rising specific capacitance, making it appealing for high-performance supercapacitor applications.
DIAMOND AND RELATED MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
D. Mary Deena, S. Arockia Anushya, A. Dhanusha, T. C. Sabari Girisun, A. Philominal
Summary: A single-beam Z-Scan experiment was conducted to investigate the nonlinear optical absorption and optical limiting properties of Bi2O3, rGO/Bi2O3, Bi2O3/WO3, and rGO/Bi2O3/WO3 nanostructures. The results showed that the synthesized nanostructures exhibited varying levels of nonlinear absorption, with bismuth-based nanostructures showing the lowest optical limiting threshold and a higher two-photon absorption coefficient. The presence of rGO contributed to the extended conjugation for charge transfer, while the strong UV-Visible absorption of Bi2O3 and WO3 led to a unique nonlinear optical response.
DIAMOND AND RELATED MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Weibing Guo, Yiren Hu, Tao Wang, Xiaoguang Chen
Summary: This study investigated the microstructure and forming mechanism of graphite/copper joints that were brazed using Ti-containing filler. The results showed that increasing the brazing temperature improved the heat transfer and tensile properties of the composites. Additionally, the composites exhibited high heat flux and faster heating rate compared to copper and aluminum.
DIAMOND AND RELATED MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Ming Li, ZhiWen Wang, Yu Teng, Hongyu Zhao, Bowei Li, Yang Liu, Shengxue Wang, Zhenze Yang, Liangchao Chen, Hongan Ma, Xiaopeng Jia
Summary: In the experiment, different Ni-content catalysts were used to synthesize diamond crystals, and the properties of the synthesized diamonds were analyzed. The results revealed that the Ni content in the catalyst affects the crystallinity of diamond crystals and the nitrogen crystallinity. The photoluminescence spectroscopy also showed that the diamond synthesized by using Fe-containing catalyst has specific NV-color center structure.
DIAMOND AND RELATED MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Ling-Feng Mao
Summary: This study proposes an LSTM model to predict the work function of adsorbed metal atoms on graphene, which can quickly screen surface structures with target work function, saving computing and time costs, and improving device performance.
DIAMOND AND RELATED MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Runzhou Xu, Yinshui Liu, Qian Cheng, Zhenyao Wang, Kai Ma, Peiling Ke, Yipan Deng
Summary: The wear resistance of 17-4PH stainless steel was significantly improved by depositing multi-layered Cr/CrC/DLC coating at wide temperature range. The coating exhibited excellent lubrication and protective properties, and the wear mechanism changed with increasing temperature. The tribochemical reaction during the wear process played a crucial role in the graphitization transformation and friction properties of the coating.
DIAMOND AND RELATED MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Xilong Guo, Jiaxin Song, Shanling Wang, Li Lei, Omololu Odunmbaku, Ayoub Taallah, Yi He, Aiqun Gu, Filippo S. Boi
Summary: The recent observations of superconductive-ordering in carbon-based systems consisting of rhombohedral stacking-faults, trilayer graphene (ABC-stacks) or dislocation-rich interfaces (pyrolytic graphite) have attracted significant attention. In this study, an unusual nucleation of rhombohedral stacking-faults in low-dimensional systems comprising of multiwall carbon nanotube (CNT) buckypapers was reported. The presence of sulfur doping resulted in a broad-band at the Raman shift from 1800 to 2000 cm(-1), indicating contributions arising from disorder-rich regions with rhombohedral stacking-order (ABC-stacks). These observations were further supported by X-ray diffraction and Rietveld refinements.
DIAMOND AND RELATED MATERIALS
(2024)