Article
Physics, Condensed Matter
Y. R. Wang, S. Wang, H. L. Tao, Y. Cui, S. M. Liu, M. He, B. Song, Z. H. Zhang
Summary: The electronic structure of LiOsO3 was investigated using first-principle calculations and electron energy loss spectroscopy (EELS). The hybridization of O 2p with Os 5d was found to be crucial for the coexistence of metal and ferroelectricity in LiOsO3. Simulation of energy loss near-edge structure (ELNES) showed good agreement between the fine structure of O K-edge and the experimental spectrum, with little effect from core hole effect and spin-orbital coupling on the spectra.
SOLID STATE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Jean-Baptiste Moree, Robinson Outerovitch, Bernard Amadon
Summary: In this study, ab initio calculations were performed to determine the effective interaction parameters for actinide dioxides, showing the importance of self-consistent values for aligning with experimental results. Additionally, considering the oxygen p bands as correlated was found to have an impact on the outcomes.
Article
Chemistry, Physical
Qiang Fan, Weibin Zhang, Haiyin Qing, Jianhui Yang
Summary: The geometry, vibrational, electronic, and thermoelectric properties of bilayer GeSe, bilayer SnSe, and vdW heterostructure GeSe/SnSe are investigated using first-principles calculations and semiclassical Boltzmann transport theory. The results show that bilayer GeSe and GeSe/SnSe structure are stable with indirect band gaps. Furthermore, n-type bilayer GeSe exhibits promising thermoelectric performance.
Article
Materials Science, Multidisciplinary
Chen Zhang, Ting Wu, Jie Lei, Hai-chuan Wang, Qian Wang
Summary: In this study, CaO-Al2O3-CaF2 slags were calculated using first-principles molecular dynamics to guide the development of CaO-Al2O3-based non-reactive mold flux for low-density high-strength steel production. The results showed that the stability order of the corresponding bonds was Al-O > Ca-F > Ca-O > Al-F. The addition of F- enhanced the stability of Al-O and Al-F bonds, decreased the stability of Ca-O bonds, and had almost no effect on Ca-F bonds. Furthermore, the addition of F- reduced the viscosity of the slags, especially for slags with lower CaO/Al2O3 ratio. Al-O and Al-F bonds were charge-transfer bonds, while Ca-O and Ca-F bonds were ionic bonds. The unstable hexahedron AlO4F dynamically evolved into tetrahedral AlO3F and AlO4.
METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE
(2023)
Article
Microscopy
Shuang Xing, Manfu Wang, Yaru Wang, Hualong Tao, Yan Cui, Shimin Liu, Ming He, Bo Song, Jikang Jian, Xingjian Tian, Zhihua Zhang
Summary: The electronic structure of GaN and GaN:Zn was studied revealing the formation of impurity levels and donor defect states after Zn doping, with the core-hole effect playing a significant role in the simulation of the N K-edge for both materials.
Article
Chemistry, Physical
Bin Li, Hongqiang Chen, Jisheng Feng, Qiao Ma, Junhong Chen, Bo Ren, Shu Yin, Peng Jiang
Summary: The hydration reaction has a significant impact on the quality and performance of MgO-based products, and the problem lies in the surface hydration of MgO. By studying the adsorption and reaction of water molecules on the surface of MgO, the root cause of the problem can be understood.
Article
Chemistry, Physical
Chen Zhang, Ting Wu, Wen-zhi Xia, Qian Wang, Zhi-you Liao, Hai-chuan Wang
Summary: The influence mechanism of 8 mol% alkaline oxides on the structure characteristics of aluminate slag was analyzed by first-principles calculation. The addition of alkaline oxides improved the stability of Al-O and Ca-O bonds and affected the average coordination number of Al. Alkaline cations played a key role in structure depolymerization and charge compensation. Adding appropriate amount of Na2O/BaO was important for regulating low/non-reactive mold flux.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Inorganic & Nuclear
G. Nandhini, D. Vignesh, M. K. Shobana
Summary: Graphene oxide (GO)-supported nickel ferrite (NiFe2O4) nanoparticles were synthesized and found to have an inverse cubic spinel structure and binary interstice occupancy. The narrow bandgap and unique structural landscape of GO-coupled NiFe2O4 nanoparticles make them a promising candidate for photocatalysis with active charge separation.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Junbo Zhang, Xiaodong Lu, Jingjing Zhang, Han Li, Bowen Huang, Bingbing Chen, Jianqiu Zhou, Suming Jing
Summary: The study shows that MoS2 has good electrochemical performance in lithium and sodium-ion batteries due to low ion migration energy barrier and high storage capability; however, it exhibits poor performance in magnesium and zinc-ion batteries, especially in zinc-ion batteries. The phase transformation of MoS2 from 2H to 1T during lithium and sodium ion intercalation leads to strong interaction between the ions and the anode, resulting in higher electrochemical performance, which is difficult to achieve in magnesium and zinc-ion batteries.
FRONTIERS IN CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
Xiaoqing Ni, Chaofang Dong, Liang Zhang, Kui Xiao, Xuequn Cheng, Xiaogang Li
Summary: This study investigates the properties of a passive film formed on pure nickel in an anaerobic alkaline solution through first-principles calculations and electrochemical experiments, showing consistency between the two methods. It reveals that the density of nickel vacancies in the passive film is temperature and film-formation potential dependent, while the diffusion coefficient of nickel vacancies increases with temperature.
JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE
(2021)
Article
Materials Science, Multidisciplinary
Jiaolian Luo, Yurou Zhang, Meiyan Liu, Anqi Yang, Zhenyu Xie
Summary: Based on density functional theory and the pseudo-potential plane wave method, this study investigates the feasibility of LiMn2O4 thin films in transparent devices. Co-doped LiMn2O4 was used to enhance the energy density, cycle performance, and optical properties of the films. The computational results contribute to an in-depth understanding of LiMn2O4 materials and provide insights for designing innovative experiments in the field of battery and optical transparency applications.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Alex M. Ganose, Junsoo Park, Alireza Faghaninia, Rachel Woods-Robinson, Kristin A. Persson, Anubhav Jain
Summary: The authors developed a computationally efficient method for calculating carrier scattering rates of semiconductors, which shows similar accuracy to state-of-the-art methods but at a much lower computational cost. This approach enables high-throughput computational workflows for accurate screening of carrier mobilities, lifetimes, and thermoelectric power.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Inorganic & Nuclear
Yong Tan, Limin Ma, Yishu Wang, Wei Zhou, Xiaolu Wang, Fu Guo
Summary: The structure stability, mechanical properties, and thermodynamic behaviors of Al4Si6La3 compound were investigated in a wide pressure range of 0-100 GPa using first-principles calculations based on density functional theory. The results showed that the compound was thermodynamically stable at 0 GPa but became unstable with increasing pressure. The compound exhibited ductile nature at pressures up to 100 GPa, and the Debye temperature and minimum thermal conductivity were improved with increasing pressure. The analysis of electronic structures revealed the formation of covalent bonds between Al-Si and La-Si in the compound, while Al-La formed antibonding states at different pressures.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Physics, Multidisciplinary
Zhonghui Xu, Bing Luo, Zhuo Bin Siu, Yan Chen, Jinsong Huang, Yanling Li, Chi Sun, Tong Chen, Mansoor B. A. Jalil
Summary: Using first-principles calculations, we investigated the phonon and electronic structures of WTe2. The phonon modes are all positive and the overlap of acoustic and optical branches has implications for thermal transport. Doping with different elements can significantly modify the electronic band structure and induce a transition of WTe2 from a gapped to a gapless phase.
Article
Chemistry, Multidisciplinary
Tianchun Wang, Takuya Nomoto, Takashi Koretsune, Ryotaro Arita
Summary: We performed first-principles Eliashberg calculations for several conventional superconductors, investigating the importance of self-consistency in the calculation. By comparing the self-consistent results with the one-shot calculation results for the self-energy of electrons, we found that the difference between them becomes larger for systems with rapidly changing density of states around the Fermi level, such as those with van Hove singularities in pressurized hydrides.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Review
Chemistry, Multidisciplinary
Jiangyan Wang, Jiawei Wan, Nailiang Yang, Quan Li, Dan Wang
NATURE REVIEWS CHEMISTRY
(2020)
Article
Engineering, Biomedical
Bokai Zhang, Mingliu Zhu, Zhi Li, Ping Sai Lung, Wojciech Chrzanowski, Chi Tat Kwok, Jian Lu, Quan Li
ACTA BIOMATERIALIA
(2020)
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
Chemistry, Multidisciplinary
Yiqun Zhang, Yikun Zhu, Danni Lan, Sai Ho Pun, Zheng Zhou, Zheng Wei, Ying Wang, Hung Kay Lee, Chao Lin, Jiangpeng Wang, Marina A. Petrukhina, Quan Li, Qian Miao
Summary: This study successfully synthesized a carbon allotrope with negatively curved structure through chemical reduction and nickel-mediated reactions, demonstrating high specific surface area and potential application as an anode material for lithium ion batteries.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Xi Feng, Weng-Hang Leong, Kangwei Xia, Chu-Feng Liu, Gang-Qin Liu, Torsten Rendler, Joerg Wrachtrup, Ren-Bao Liu, Quan Li
Summary: The research team developed a new technique for tracking both three-dimensional translation and rotation of single diamond particles, which was successfully applied to measure dynamics inside cells and provided important insights into cell metabolic activities.
Article
Chemistry, Multidisciplinary
Yue Cui, Weng-Hang Leong, Chu-Feng Liu, Kangwei Xia, Xi Feng, Csilla Gergely, Ren-Bao Liu, Quan Li
Summary: By using nitrogen-vacancy centers in nano-diamonds, nonlocal deformation sensing on biorelevant soft matters during AFM indentation is demonstrated, providing data for studying elasticity and capillarity without requiring detailed knowledge about the local contact.
Article
Chemistry, Multidisciplinary
Jiang-Peng Wang, Dan-Ni Lan, Guo-Yin Chen, Xi-Tao Hu, Chao Lin, Quan Li
Summary: This study demonstrates a 3D porous network based on carbon fiber with stable lithiophilic sites during cycling. The introduced zinc species are redistributed throughout the network and function as lithiophilic sites for uniform lithium nucleation and growth. The 3D network also has a multi-scale porous structure that improves the space utilization of the electrode. The symmetric cells based on this 3D anode exhibit excellent cycling performance, especially at high rates.
Article
Nanoscience & Nanotechnology
Yuwei Zhu, Bingyang Dai, Xu Li, Wei Liu, Jiangpeng Wang, Jiankun Xu, Shunxiang Xu, Xuan He, Shian Zhang, Quan Li, Ling Qin, To Ngai
Summary: The developed biphasic GBR membrane in this study can accelerate calvarial defect repair and has a favorable effect on bone regeneration.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Engineering, Biomedical
Yuwei Zhu, Jianpeng Zhou, Bingyang Dai, Wei Liu, Jiangpeng Wang, Quan Li, Jun Wang, Lei Zhao, To Ngai
Summary: Guided bone regeneration (GBR) therapy has shown significant curative effects on craniomaxillofacial (CMF) bone defects. A bilayer struvite-doped membrane was developed for GBR treatment, which exhibited a well-developed heterogeneous architecture, satisfactory mechanical performance, and long-lasting characteristics. In vitro evaluations revealed that the membrane not only acted as a strong barrier but also actively promoted cellular adhesion, proliferation, and osteogenic differentiation. In vivo experiments demonstrated that the struvite-doped membrane significantly improved the healing outcomes of critical-sized calvarial defects in rats, leading to enhanced osteogenesis and new bone formation. These promising preclinical results suggest the great potential of the bilayer struvite-doped membrane as a GBR device for large-area CMF bone reconstruction.
ADVANCED HEALTHCARE MATERIALS
(2022)
Review
Chemistry, Multidisciplinary
Gang-Qin Liu, Ren-Bao Liu, Quan Li
Summary: Nanothermometry is in high demand for various research fields. The ideal thermometer should have reliable temperature interpretation, high sensitivity, fast response, and applicability in various environments. Diamond with NV centers shows promise for nanothermometry due to its sharp resonances and multimodal sensing capabilities. However, the sensitivity and temperature range of NV-based nanothermometry still need improvement. This Account focuses on enhancing the sensitivity and working temperature range of diamond-based nanothermometry through transducer-based concepts and hybrid structures.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Chemistry, Physical
Ruqiang Dou, Guoli Zhu, Weng-Hang Leong, Xi Feng, Zan Li, Chao Lin, Shuo Wang, Quan Li
Summary: In this study, the researchers used fluorescent nanodiamond (ND) to monitor temperature at the nanoscale during a zinc electroplating process in a working device. They discovered a significant difference in temperature measurements between the nanoscale ND sensors and the millimeter-scale resistance temperature detector, and identified the temperature fluctuation resulting from zinc dendrite-growth induced internal short circuit. They also found spatial temperature non-uniformity throughout the entire electroplating process and established a correlation with current fluctuations. This work represents an important advancement in spatially resolved nanothermometry and precise evaluation of local temperature in a working electrochemical device.
Article
Chemistry, Physical
Xitao Hu, Yao Gao, Biao Zhang, Le Shi, Quan Li
Summary: This study demonstrates that the crystallographic orientation of Li metal foil plays a crucial role in determining the cycle performance of Li metal batteries. Li foil with {110} texturing shows superior cycling stability compared to Li {100} or pristine Li foils without specific texturing. The enhanced cycle performance of Li {110} is attributed to its low-surface energy/surface diffusion barrier, resulting in dense Li plating and uniform stripping during cycling.
Article
Nanoscience & Nanotechnology
Chao Lin, Danni Lan, Jiangpeng Wang, Qidong Li, Quan Li
Summary: Cu4SnP10 nanowires, a potential anode material for sodium-ion batteries, exhibit poor cycling stability. By using transmission electron microscopy-based techniques, this study reveals that phase segregation-driven active material loss is the main cause of the cycle-dependent capacity decay in Cu4SnP10 nanowire electrodes.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Physics, Multidisciplinary
Ning Wang, Chu-Feng Liu, Jing-Wei Fan, Xi Feng, Weng-Hang Leong, Amit Finkler, Andrej Denisenko, Joerg Wrachtrup, Quan Li, Ren-Bao Liu
Summary: The study demonstrates that the relatively strong hyperfine coupling from a first-shell C-13 nuclear spin provides an effective bias field to achieve zero-field magnetometry and suppress charge noises in shallow nitrogen-vacancy centers. The hyperfine bias greatly enhances magnetic sensitivity and allows simultaneous measurement of magnetic noises at two different frequencies, providing spectral information of high-frequency noises.
PHYSICAL REVIEW RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Yui Tik Pang, Zhenpeng Ge, Bokai Zhang, Peng Xiu, Quan Li, Yi Wang
Article
Physics, Condensed Matter
Shivani Gohri, Jaya Madan, Rahul Pandey
Summary: This study improves the efficiency of SnS-based solar cells by implementing the glancing angle deposition approach and introducing a CZTSSe layer. The findings offer valuable insights for enhancing the design of SnS-based solar cells and making them more efficient.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Mahboubeh Yeganeh, Davoud Vahedi Fakhrabad
Summary: The lattice thermal conductivity of CdO monolayer was investigated, and it was found to be lower than that of bulk CdO due to the lower phonon lifetime and phonon group velocity. As a result, the monolayer exhibits higher thermoelectric efficiency compared to the bulk counterpart.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Shivam Srivastava, Prachi Singh, Anjani K. Pandey, Chandra K. Dixit
Summary: In this research paper, a novel equation of state (EOS) based on finite strain theories is proposed for predicting the thermo elastic properties of various materials. Extensive analysis and comparison with existing models and experimental data demonstrate the validity and effectiveness of the proposed EOS in capturing the unique thermodynamic behavior of nanomaterials, bulk metallic glasses, and superconductors. This research is of great importance in the fields of materials science, nanotechnology, and condensed matter physics.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Subrata Das, Sanjoy Kr Mahatha, Konstantin Glazyrin, R. Ganesan, Suja Elizabeth, Tirthankar Chakraborty
Summary: In this study, we investigated the structural evolution of Tb2Ti2O7 under external pressure and temperature, and confirmed the occurrence of an isostructural phase transition beyond 10 GPa pressure. This transition leads to changes in lattice parameters and mechanical properties, which can be understood in terms of localized rearrangement of atoms.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Hamze Mousavi
Summary: It has been found that undoped graphene sheet has zero states at the Fermi energy level, making it difficult for Cooper pairing to occur in the superconductive state. However, T-graphene, with physical properties similar to graphene, exhibits metallic behavior and has available electron states near the Fermi level. The gap equation for the s-wave superconductive state is derived based on the attractive Hubbard model and the Bogoliubov de Gennes equation for this two-dimensional metallic system. It is found that a nonzero critical temperature, τ, exists for different levels of electron-electron interaction, ǫ. τ has higher values when the system has electronic half band-filling, but decreases when the system does not have half band-filling. However, τ vanishes when ǫ becomes small enough near the band edges.
SOLID STATE COMMUNICATIONS
(2024)
