Article
Chemistry, Physical
Minming Jiang, Ke Xu, Ningbo Liao, Hongming Zhou
Summary: Alpha-phase TeO2 is a promising sensing material for detecting hydrogen gas, showing superior selective detection performance and fast response to hydrogen. The interaction between various gases and TeO2 at the atomic level was studied via first principles simulations, providing a theoretical foundation for the design of TeO2-based hydrogen sensors.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Physics, Applied
Tianyu Liu, Zhixiong Yang, Aolin Li, Fangping Ouyang
Summary: In this study, we used the first principles method to investigate the influence of eight highly symmetric stacking orders on the structure, magnetism, and electronic structure in a CrI3/alpha-In2Se3 heterostructure. We found that the system energy and magnetism exhibit differences between normal and mirror stacking orders, which can be explained by the different stacking relationships of atomic layers and the effects of atomic structure deformations on the magnetic exchange interaction. Our research provides valuable insights into the material properties and practical applications of such ferromagnetic/ferroelectric heterostructures.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Shuo Feng, Yi Luo, Jun Jiang, Song Wang
Summary: This research introduces a computational method for studying the electronic structure of large-size molecules with random doping and arbitrary geometry. The study reveals that both dopants and curvature can change the charge distribution of graphene nanoribbons (GNRs), with dopants having a more significant impact extending up to 1-3 nm. The electronic excitation properties of GNRs are also greatly modified by the doping state or nonuniform curvature.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Mingzhe Liu, Xin Zhao, Tianyu Xie, Shaoyi Xu, Fazhan Shi, Chang-Kui Duan
Summary: The study reveals the importance of hyperfine interactions between the electronic spin of the NV center in diamond and its surrounding nuclear spins for quantum sensing and information processing. The effects of strains and lattice vibrations on these interactions are explored, and a comprehensive method for calculating small variations of physical quantities due to external perturbation is presented.
Article
Chemistry, Multidisciplinary
L. H. Zhang, M. J. Cheng, X. H. Shi, J. W. Shuai, Z. Z. Zhu
Summary: The importance of martensitic transformations has led to extensive research on the microscopic transition paths, particularly in the γ -> α transition of Fe. Monitoring the microscopic phase transition mechanisms in experiments is challenging, so it may be helpful to realize only one of the paths in a physical process.
Article
Materials Science, Multidisciplinary
Jinwoong Chae, Junsu Lee, Youngtek Oh, Gunn Kim
Summary: Electrides are ionic compounds where electrons behave as anions within a positively charged framework. This study focuses on the electronic properties of few-layer Gd2C structures, revealing changes in the number of surface electrons with and without an external electric field. The findings suggest the possibility of using spin-polarized electronic gas in few-layer electrides for spintronics applications.
Article
Materials Science, Multidisciplinary
Xinlei Zhao, Fengjie Ma, Zhong-Yi Lu
Summary: This study investigates the electronic structure of the 1144-type quaternary compound CaKRu4P4 through first-principles density functional calculations, revealing its differences from iron-based superconductors and suggesting its potential as a phonon-mediated medium-coupled BCS superconductor. Under pressure, type-I and type-II Dirac fermions can be manipulated in the system, making CaKRu4P4 a promising platform for the exploration of topological physics and superconductivity.
Article
Materials Science, Multidisciplinary
Amanda Ehn, Bjoern Alling, Igor A. Abrikosov
Summary: The Fe0.64Ni0.36 alloy exhibits a low thermal expansion at ambient conditions, known as the invar effect. Applying pressure to other FexNi1-x alloys can induce low thermal expansion, even for Ni-rich compositions, which is called the pressure induced invar effect. In this study, we investigate the pressure induced invar effect for FexNi1-x alloys with x = 0.64, 0.50, 0.25 using supercell calculations and considering noncollinear magnetic states. We observe anomalies in the equation of states for all three compositions, which coincide with magnetic transitions from a ferromagnetic state to a complex magnetic state.
Article
Chemistry, Multidisciplinary
Priscilla Glaser, Orlando Jr Jr Stewart, Rida Atif, Dane Romar C. Asuigui, Joel Swanson, Adam J. Biacchi, Angela R. Hight Walker, Gregory Morrison, Hans-Conrad Zur Loye, Sarah L. Stoll
Summary: By utilizing various lanthanide halides and reaction conditions, nanoparticles of lanthanide chalcogenides were successfully synthesized, revealing the influence of temperature and reactants on the phases formed.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Materials Science, Multidisciplinary
Jun Ding, LiWei Wen, Zongpu Wang, Ying Zhang
Summary: The bulk ground state structure of In2Se3 and its electronic properties were investigated using density functional theory. The results showed that the ground state of bulk alpha phase is the In-In interlayer stacking ferroelectric rhombohedral R3m structure with an indirect band gap of 1.26 eV, while the In-Se stacking hexagonal structure is slightly higher in energy. Phonon dispersion and elastic stability calculations confirmed the dynamical stability of both structures.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Wei Song, Jia Wang, Ling Fu, Chaozheng He, Chenxu Zhao, Yongliang Guo, Jinrong Huo, Guohui Dong
Summary: Ammonia (NH3) is deemed a clean and efficient energy carrier, with electrocatalytic nitrogen reduction reaction (NRR) being able to achieve high-efficiency NH3 synthesis. Fe2B2, as a potential electrocatalyst, shows lower free energy and enhanced electron transfer, making it favorable for NRR.
CHINESE CHEMICAL LETTERS
(2021)
Article
Chemistry, Physical
Mohan L. Verma, Ashish Tiwari
Summary: This paper presents a comparative study on the structural transformation from a two-dimensional TiN monolayer to a HfN monolayer, showing that the new Ti16-xHfxN16 system configuration has superior properties, opening up new possibilities for optoelectronic and biomedical applications.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Yuki Yanagi, Junya Ikeda, Kohei Fujiwara, Kentaro Nomura, Atsushi Tsukazaki, Michi-To Suzuki
Summary: Through first-principles calculations, the magnetic and transport properties of hole-doped Co3InxSn2-xS2 were studied, revealing a drastic change in the band parity character of Fermi surfaces associated with In doping. This change led to a strong enhancement of the anomalous Nernst conductivity in Co3InxSn2-xS2 with a reversal of its sign.
Article
Materials Science, Multidisciplinary
Shang-Yi Ma, Qiu-Jie Chen, Wen-Yu Zhang, Shao-Qing Wang
Summary: In this study, the heterophase interfaces of beta/omega and beta/alpha in beta-Ti alloys were carefully studied using first-principles method. The calculations showed that the intermediate state at interface can smooth the structure changes, thereby reducing the interfacial energy. The effects of beta-stabilizers on the nucleation morphologies of omega and alpha phases were described from the perspective of interfacial energies and interfacial anisotropy.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Xun Sun, Hualei Zhang, Dong Wang, Qiaoyan Sun, Shuangshuang Zhao, Song Lu, Wei Li, Levente Vitos, Xiangdong Ding
Summary: TiNb-based SMAs have great potential in biomaterials, but high transition temperature and limited recoverable strain are issues. A first-principles method was used to systematically study recoverable strain and transition temperature, finding that Zr can decrease M-s considerably while maintaining lattice strain. A Ti24Nb25Zr24S24Al3 HEA was designed to have large recoverable strain and low transition temperature simultaneously.
Article
Materials Science, Multidisciplinary
Qinyi Guo, Hung-Wei Yen, Haiwen Luo, Simon P. Ringer
Summary: Through numerical simulation and experimental comparison, this study found that solute manganese in medium manganese steel can rapidly partition to near-equilibrium concentration values during short intercritical annealing, and proposed a new concept of fluctuational interface mobility at the austenite/ferrite interface.
Article
Materials Science, Multidisciplinary
Pengyu Wen, Bin Hu, Jiansheng Han, Haiwen Luo
Summary: Ultrafast heating (UFH) followed by immediate cooling was employed to anneal cold rolled 7wt% Mn steel, resulting in a significant increase in yield strength and work hardening capacity. The high density dislocations preserved after UFH, microstructural refinement, and precipitation strengthening are attributed to the substantial strengthening effect observed. Furthermore, the sustainable work hardening is believed to be influenced by the successive TRIP effect during deformation.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Review
Metallurgy & Metallurgical Engineering
Zheng Wang, Yue-hui Guan, Hai-wen Luo
Summary: This article reviews statistical models for non-metallic inclusions in clean steels, with a focus on block maxima and threshold types of models, which are widely used and based on extreme value theory. Suggestions for future research are also provided.
JOURNAL OF IRON AND STEEL RESEARCH INTERNATIONAL
(2022)
Article
Materials Science, Multidisciplinary
Cancan Ding, Kuanhui Hu, Hua Chen, Bin Hu, Haiwen Luo
Summary: A dual-phase steel has been designed and manufactured for hot-forming application in automobiles. The dual-phase microstructure of the steel ensures good uniform and post-uniform elongation without compromising strength, resulting in better mechanical properties compared to 22MnB5. Additionally, the steel forms a thinner oxide layer after hot forming, reducing oxidation.
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE
(2022)
Article
Optics
Wei Xu, Shanglu Yang, Wu Tao, Guotao Zhang, Haiwen Luo, Shuoshuo Li
Summary: In this study, the laser beam oscillation welding approach was used to weld the Al-Si coated 22MnB5 steel, and the process parameters were optimized to improve the joint strength. The experimental results showed that the laser power had the largest effect on the tensile strength of the welded joint.
OPTICS AND LASER TECHNOLOGY
(2022)
Article
Nanoscience & Nanotechnology
Xin Tu, Bin Hu, Renjie Xu, Qinyi Guo, Haiwen Luo
Summary: In this study, a 3 wt% Mn contained, and Cu-Ni-Al-V alloyed steel was developed, in which various precipitations and metastable austenite phase were formed. The choice of intercritical annealing temperature was found to significantly affect the tensile properties of the material. An intermediate annealing temperature of 700℃ resulted in the best mechanical combination.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Review
Metallurgy & Metallurgical Engineering
Qinyi Guo, Bin Hu, Haiwen Luo
Summary: This contribution provides an overview of the nucleation and growth mechanism of austenite in medium Mn steels during intercritical annealing. It also analyzes four emerging processing technologies and proposes the deliberate design of processing routes to produce targeted austenite grains for improving the mechanical properties of MMS.
STEEL RESEARCH INTERNATIONAL
(2022)
Article
Materials Science, Multidisciplinary
Wei Xu, Shanglu Yang, Wu Tao, Jiazhi Zhang, Haiwen Luo
Summary: This paper investigates the effects of different Al-Si coating removal approaches on the microstructure, chemical composition, mechanical properties of laser welded 22MnB5 steel. The results show that the Al-Si coating significantly deteriorates the mechanical properties of the joints. Different methods of coating removal can improve the performance of the joints.
JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE
(2023)
Article
Materials Science, Multidisciplinary
Bin Hu, Xiao Shen, Qinyi Guo, Qinghua Wen, Xin Tu, Cancan Ding, Fanglin Ding, Wenwen Song, Haiwen Luo
Summary: This study investigates the influence of cooling processes on the yielding behavior of medium Mn steel with triplex microstructure. Results show that air cooling leads to discontinuous yielding while water quenching results in continuous yielding. Air cooling process lowers Ms temperature and increases retained austenite fraction, while water quenching promotes more martensite formation.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Pengyu Wen, Zhengzong Chen, Lixia Yang, Zedong Xie, Danqi Huang, Zhengdong Liu, Haiwen Luo
Summary: This study investigated the ripening kinetics of M23C6 carbide in P92, 9Cr, and 9Cr1W steels. It was found that the diffusivity of Cr and W and the interfacial energy of carbide and matrix played important roles in the coarsening process. The carbides in the coarse-grained steels showed a bimodal size distribution after tempering, with coarse particles at high-angle grain boundaries (HAGBs) and fine particles at low-angle grain boundaries (LAGBs). The two-cell model successfully reproduced the coarsening kinetics of the bimodal-sized particles during aging.
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE
(2022)
Article
Optics
Wei Xu, Wu Tao, Haiwen Luo, Shanglu Yang
Summary: The effect of Al-Si coating on the weld bead formation, aluminum element distribution, microstructure, and mechanical properties of laser welded 22MnB5 steel joint was studied. It was found that increasing welding speed helped to reduce the concavity depth of the weld surface. The uneven distribution of aluminum element in the fusion zone during welding process resulted in softened weld and reduced hardness.
OPTICS AND LASER TECHNOLOGY
(2022)
Article
Nanoscience & Nanotechnology
Bin Hu, Qinghua Wen, Qinyi Guo, Yongjin Wang, Han Sui, Haiwen Luo
Summary: The study on the effects of pulsed electric current treatment on medium Mn steel found that under appropriate treatment conditions, the treatment can significantly alter the microstructure of austenite grains, enhancing their mechanical stability and reducing the formation of interfaces and dislocations.
SCRIPTA MATERIALIA
(2022)
Article
Materials Science, Multidisciplinary
Wei Xu, Wu Tao, Haiwen Luo, Shanglu Yang
Summary: This article investigates the effect of different oscillation frequencies on the fraction of a-ferrite, the cross-sectional shape, microstructure, and mechanical properties of laser welded Al-Si coated 22MnB5 steel. The results show that high oscillation frequency can significantly reduce the fraction of a-ferrite and improve the mechanical properties of the welded joint. Static laser beam welding and oscillating laser beam welding both lead to the formation of a-ferrite, which can cause stress concentration and failure under load.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Bin Hu, Guohui Shen, Zheng Wang, Shilei Li, Yandong Wang, Haiwen Luo
Summary: We have developed a new type of ultrastrong medium Mn steel with a density reduced to 7.39 g cm-3. This steel has a unique tri-phase microstructure consisting of a hierarchical martensitic matrix, ultra-fine-retained austenite grains, and compressed and {200} oriented 8-ferrite lamellas. The high Al and Si contents in the alloying contribute to the formation of 8-ferrite lamellas and the reduction of density. Through in-situ synchrotron-based high-energy X-ray diffraction examinations, it is revealed that the residual compressive stress in 8-ferrite, dislocation multiplication in all three phases, and the gamma-to-alpha' transformation contribute to the remarkable work hardening increment. This study facilitates the development of novel strategies for fabricating ultrastrong but light steels.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2023)
Article
Metallurgy & Metallurgical Engineering
Shen Guohui, Hu Bin, Yang Zhanbing, Luo Haiwen
Summary: This study investigates the influence of tempering temperatures on the microstructure and mechanical properties of medium Mn steel. The results show that tempering at 400-500 degrees C achieves the best mechanical combination, with high yield strength, ultimate tensile strength, and elongation. This steel is suitable for manufacturing lightweight and high-strength automobiles.
ACTA METALLURGICA SINICA
(2022)
