Article
Crystallography
Najib M. M. Sultan, Thar M. Badri Albarody, Kingsley Onyebuchi Obodo, Masri B. B. Baharom
Summary: The effect of native defects on the magnetic and electronic structure of Mn+2-doped 3C-SiC was investigated using density functional theory calculations. Ferromagnetic coupling was observed for single and double Mn+2 dopant atoms in the 3C-SiC structure, with magnetic moments of 3 μB and 6 μB, respectively. Si-vacancy and C-vacancy played important roles in stabilizing the antiferromagnetic state, while the C-vacancy (far) model remained stable in the ferromagnetic state. All Mn+2-doped 3C-SiC structures exhibited half-metallic behavior, except for the Si-vacancy and C-vacancy (nearby), which showed semiconductor characteristics with bandgaps of 0.317 eV and 0.828 eV, respectively. The Curie temperatures of the Mn+2-doped 3C-SiC structures were all above room temperature. These findings are consistent with experimental results reported in the literature.
Article
Materials Science, Multidisciplinary
Cher Tian Ser, Adrian Matthew Mak, Tomasz Wejrzanowski, Teck Leong Tan
Summary: The study investigates the piezoresistive properties of doped-SiC using density functional theory and Boltzmann Transport calculations, identifying Ru as a dopant that leads to a 4-fold increase in gauge factor under strain. Additionally, Mo and Pt show potential for high-temperature applications with their gauge factors increasing with temperature.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Engineering, Electrical & Electronic
Long Lin, Yujin Chen, Hualong Tao, Linwei Yao, Jingtao Huang, Mengsi Lou, Ruixin Chen, Longbin Yan
Summary: The study reveals that pure, Fe, Co mono-doped, and (Fe, Co) co-doped 3C-SiC exhibit distinct magnetic and optical properties, with the co-doped system showing ferromagnetic coupling and lower electron concentration.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Chemistry, Multidisciplinary
Junjie Wang, Wanjun Yan, Tinghong Gao, Yue Gao, Yutao Liu
Summary: In this study, the electronic structure, magnetic and optical properties of a 3C-SiC system co-doped with Fe and V were systematically investigated using first-principles calculations. The origin and formation mechanism of the system's magnetism were elucidated by analyzing the density of states and magnetic moments contributed by each element. The most stable doped structure was determined by calculating the formation energy at different doping sites, and the (5, 7) doping configuration showed the greatest system stability. The co-doped 3C-SiC system exhibited improved optical absorption in the infrared and visible regions, indicating that co-doping with Fe and V is an effective strategy to enhance the properties of 3C-SiC materials. Doping introduced magnetism, generated spin polarization, and increased electrical conductivity in the system, suggesting potential applications in semiconductor technology and electronic devices.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Physics, Multidisciplinary
Long Lin, Mengsi Lou, Jingtao Huang, Hualong Tao, Ruixin Chen
Summary: The study shows that the (Fe, Ni) co-doped 3C-SiC system induces magnetism and exhibits higher Curie temperature, with a specific configuration significantly improving ferromagnetic stability. The optical properties of the co-doped system demonstrate substantial changes in absorption, suggesting an effective way to enhance the magnetic and optical performance of 3C-SiC.
Article
Chemistry, Physical
Michal Komorowicz, Kazimierz Skrobas, Konrad Czerski
Summary: Changes in atomic and electronic structure of silicon carbide (SiC) caused by lead adsorption were studied using density functional theory. The strongest chemisorption was observed on the hexagonal surface (111), and the adsorption energy increased with coverage, resulting in weakened atomic bonds on the surface.
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
Chemistry, Physical
Guocai Lv, Changli Zhu, Hao Zhang, Ye Su, Ping Qian
Summary: This study investigates the mechanism of CO2 adsorption on active Mg-O sites formed after calcination of Mg-Al-CO3 layered double hydroxide. The results show that Al doping and surface vacancy activate the surface and change CO2 adsorption from physisorption to chemisorption. Aluminum doping forms a new Mg-O chemical bond, while surface vacancy forms new C-O and Mg-O chemical bonds.
APPLIED SURFACE SCIENCE
(2022)
Article
Biochemistry & Molecular Biology
Shihang Sun, Lu Yang, Jinlin Bao, Yanshen Zhao, Xingbin Wei, Huaidong Liu, Junjie Ni, Xinying Tang
Summary: Using density functional theory, this study investigates the influence of vacancy defects and doping with O, Se, and Te atoms on the optoelectronic properties of monolayer ZrSe2. The results show that defects in Zr atoms and doping with O atoms significantly affect the reflectance and absorption coefficient of the system.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Nanoscience & Nanotechnology
Wenyu Zhou, Lichun Dong, Luxi Tan, Qing Tang
Summary: This study used density functional theory (DFT) to investigate defective MoS2 with different numbers of sulfur vacancies. The research found that at a low S-vacancy concentration, vacancies tend to agglomerate, while at a higher concentration, a combination of local point defects and clustered vacancy chains is preferred. The coupling between S-vacancies leads to decreased band gap and increased Mo-H adsorption strength with increasing vacancy concentration.
Article
Materials Science, Multidisciplinary
Lv Zhao, Yao Junping, Tang Jinqi, Chen Zhijun
Summary: The study investigated the effects of doping single Al, Zn, Cu, Ni, Li, and Zr atoms on interfacial bonding in the 3C-SiC/Mg system. Zr had the best effect on improving interfacial wettability, while Zn weakened the covalent bond in the system.
RARE METAL MATERIALS AND ENGINEERING
(2022)
Article
Biochemistry & Molecular Biology
He Li, Ying Wang, Guili Liu, Lin Wei, Duo Wang
Summary: Based on first-principles calculations, we investigated the electronic structure and optical properties of Mo-doped monolayer ReS2. The results showed that doping affected the structural stability and optical properties of the system, with the band gap decreasing and the peak reflectivity experiencing a redshift with increasing doping concentration.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Materials Science, Multidisciplinary
Peter A. Schultz, Renee M. Van Ginhoven, Arthur H. Edwards
Summary: By employing the LMCC method, this study provides a comprehensive analysis of the atomic structure and energy levels of point defects in cubic silicon carbide. The modified Jost screening model is validated for evaluating polarization energy induced by charged defects. The LMCC-PBE approach successfully eliminates the band gap problem and is consistent with hybrid-exchange functional results.
Article
Physics, Applied
Gang Guo, Yajuan Xu, Guobao Xu
Summary: This study investigates the electronic and optical properties of GeSe/SnSe vertical heterojunction via P-doping, and finds that the doped heterojunctions exhibit good structural stability and p-type and n-type semiconductor characteristics. Moreover, the P-doped heterojunctions show high optical absorption coefficient in the ultraviolet light range, indicating their potential applications in ultraviolet light detection.
MODERN PHYSICS LETTERS B
(2023)
Article
Crystallography
Xingzhi Pang, Fenggui Wei, Dong Liu, Wenchao Yang, Yanjun Zhao, Jingwu Wu, Mingjun Pang, Jianbing Yang
Summary: This paper studied the effects of vacancy defects on the mechanical and electronic properties of Ti5Sn3 alloy. It was found that Ti vacancies increased the stiffness and hardness but increased brittleness, while Sn vacancies decreased the stiffness and hardness but increased toughness.
Article
Materials Science, Multidisciplinary
Hongtao Xue, Yaqiao Luo, Fuling Tang, Xuefeng Lu, Junqiang Ren
Summary: This study systematically investigated the grain boundary segregation behaviors of 14 main alloying elements in nickel-based superalloys, revealing that 10 alloying elements can segregate towards the grain boundaries. The stronger segregation tendency of certain solutes can lower the grain boundary energy and make it more stable, ultimately improving the fracture strength of the grain boundary.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Wei Chen, Keer Li, Guoxiang Yu, Junqiang Ren, You Zha, Jun Sun
Summary: This study systematically investigated the formation mechanism of deformation-induced omega-phase in metastable beta-titanium alloys, revealing that the formation of omega-plates depends on twin morphologies and is influenced by local stress fields induced by twinning and passive transformation of athermal omega-precipitates. The passive transformation of athermal omega-precipitates dominates the formation of omega-plates inside acicular twins, while locally preferential twin thickening promotes the formation of omega-plates along lenticular twin interfaces.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Multidisciplinary Sciences
Haihong Bao, Yuan Qiu, Xianyun Peng, Jia-ao Wang, Yuying Mi, Shunzheng Zhao, Xijun Liu, Yifan Liu, Rui Cao, Longchao Zhuo, Junqiang Ren, Jiaqiang Sun, Jun Luo, Xuping Sun
Summary: Electrochemical carbon monoxide reduction is a promising strategy for producing high-value multicarbon compounds, but low selectivities and Faradaic efficiencies are common. In this study, a single-atom copper catalyst supported on MXene showed high performance and stability in CO reduction.
NATURE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Hongtao Xue, Yaqiao Luo, Fuling Tang, Xuefeng Yu, Xuefeng Lu, Junqiang Ren
Summary: GBSE is a promising approach for accurately manipulating the chemical composition, structure, and properties of grain boundaries. Through investigating the segregation behaviors of transition metal solutes in nickel-based superalloy grain boundaries, it is found that most solutes can reduce grain boundary energy and increase stability and fracture strength. The study provides insights into designing nickel-based superalloys with improved performance.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Materials Science, Multidisciplinary
Junchen Li, Yu Wang, Xutao Huang, Chao Zhang, Junqiang Ren, Xuefeng Lu, Fuling Tang, Hongtao Xue
Summary: A new welding method of Al/Ni dissimilar metals using Al-Ni reactive nano-multilayers was studied to achieve effective bonding and improve mechanical performance. The tensile strength and Young's modulus of the bonded components varied with the atomic ratio of Al-Ni RNMLs, with the highest strength observed at an ignition temperature of 830 K.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Sanshuang Gao, Yifan Liu, Zhongyuan Xie, Yuan Qiu, Longchao Zhuo, Yongji Qin, Junqiang Ren, Shusheng Zhang, Guangzhi Hu, Jun Luo, Xijun Liu
Summary: The use of NOMC as a cathode in Zn-CO2 batteries enables high efficiency and stability in CO2 reduction and oxygen evolution, which is promising for CO2 fixation and energy storage.
Article
Chemistry, Multidisciplinary
Hongtao Xue, Chao Lei, Fuling Tang, Xiuyan Li, Yaqiao Luo, Junqiang Ren, Xuefeng Lu
Summary: The study calculated the GB energies and works of separation for 12 Cu symmetrical tilt GBs using first-principles calculations, finding that they exhibit significant anisotropy and an inverted linear relationship between GB energies and works of separation.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Materials Science, Multidisciplinary
Qi Wang, Junqiang Ren, Binbin Zhang, Chao Xin, Yukun Wu, Miao Ye
Summary: The fatigue crack growth behavior of the TWIP Titanium alloy Ti-5Al-1 V-Sn-1Zr-0.8Mo with different microstructures was studied. The lamellar structure showed higher resistance to fatigue crack growth, while the equiaxed and bimodal structures exhibited lower resistance but higher strength and elongation to failure. The presence of deformation twins (DTs) in the lamellar and equiaxed structures contributed to crack deflection and increased crack path tortuosity, enhancing the resistance to fatigue crack growth.
MATERIALS CHARACTERIZATION
(2021)
Article
Nanoscience & Nanotechnology
Q. Wang, J. Q. Ren, B. B. Zhang, C. Xin, Y. K. Wu, L. Zhang
Summary: The study investigated the tensile properties and deformed microstructures of a Ti5111 alloy with a bimodal structure under different deformation temperatures. The presence of deformation twins at -196 degrees C contributes to improved tensile elongation and higher tensile strength.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Physics, Applied
Lingxia Li, Xuefeng Lu, Jianhua Luo, Xin Guo, Junqiang Ren, Hongtao Xue, Fuling Tang
Summary: The study explores the effects of vacancy and interstitial defects on the electronic properties of H-passivated β-Si3N4 (0001) surface using density functional theory (DFT) calculation. The results show that N vacancies shift the conduction bands downwards and VSi makes the system behave like a p-type semiconductor. This research has important implications for the design of advanced structural and functional integrated ceramics.
MODERN PHYSICS LETTERS B
(2021)
Article
Physics, Multidisciplinary
Fawaz Alnoman Mohammed Ahmeda, Hong-Tao Xue, Fu-Ling Tang, Jun-Qiang Ren, Xue-Feng Lu, Jun-Chen Li
Summary: The study used density functional theory to investigate Zr-Re/W co-segregations at the gamma-Ni/gamma'-Ni3Al interface and found that the stability of Zr-W/Re co-segregated interface is improved due to the existence of pseudogaps at the Fermi level. The co-segregations slightly enhance the fracture strength of Zr-segregated interface in region-1, while are even stronger than the clean interface in region-2.
Article
Materials Science, Multidisciplinary
Xuefeng Lu, Lingxia Li, Jianhua Luo, Xin Guo, Junqiang Ren, Hongtao Xue, Hui Li
Summary: The study theoretically investigates the electronic characteristics and Schottky barrier of graphene/beta-silicon nitride heterostructure, revealing a transformation from p-type Schottky contact to Ohmic contact induced by electric field. The results offer practical guidance for designing and fabricating nanoelectronic devices based on this heterostructure.
Article
Nanoscience & Nanotechnology
Junqiang Ren, Wang Qi, Binbin Zhang, Yang Wang, Wenfu Liu, Xuefeng Lu, Suzhi Li, Ruijie Chen
Summary: In this study, strong anisotropic variations in impact absorption energies of a hot-rolled Ti-6Al-3Nb-2Zr-1Mo alloy plate with different sampling and notching directions were observed. The higher crack propagation energy of the RD-ND sample resulted in significantly larger impact absorption energy compared to other samples. Analysis revealed that the higher absorption energy of the RD-ND sample was attributed to the activities of prismatic slips and the resistance created by grain boundaries against crack propagation. The coupling effect of crystallographic texture and microstructural characteristics on the impact deformation mechanisms of the alloy was also described.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Physics, Condensed Matter
Junqiang Ren, Shan Shao, Qi Wang, Dan Yang, Xuefeng Lu, Hongtao Xue, Fuling Tang
Summary: The addition of oxygen atoms in solid solution can significantly increase the hardness and brittleness of alpha-Ti alloy. However, it has a hindering effect on dislocation mobility, leading to dislocation strengthening and hardening. The impact of oxygen concentration diminishes with increasing temperature.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Junqiang Ren, Chao Xin, Qi Wang, Yonghong Zhang, Liang Zhang, Xuefeng Lu
Summary: The Charpy impact toughness of Ti-2.5Al-2Zr-1Fe alloy plate with a bimodal and normal grain size distribution was comparatively studied. The sample with the bimodal grain size structure exhibits the larger impact absorbed energy and lower anisotropy than that with the normal grain size structure, which is mainly attributed to the coordination of prismatic slips in the fine a grains and {10 $(1) over bar $2}10 $(1) over bar $1 deformation twins in the coarse a grains.