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Patterning of multicomponent elastic shells by gaussian curvature

Physical Review E 2024年第5期109卷 054409-054409页

作者： Curt Waltmann Ahis Shrestha Monica Olvera de la Cruz Department of Materials Science and Engineering Center for Computation and Theory of Soft Materials Department of Physics and Astronomy Department of Chemistry

Recent findings suggest that shell protein distribution and the morphology of bacterial microcompartments regulate the chemical fluxes facilitating reactions which dictate their biological function. We explore how the morphology and component patterning are coupled through the competition of mean and gaussian bending energies in multicomponent elastic shells that form three-component irregular polyhedra. We observe two softer components with lower bending rigidities allocated on the edges and vertices while the harder component occupies the faces. When subjected to a nonzero interfacial line tension, the two softer components further separate and pattern into subdomains that are mediated by the gaussian curvature. We find that this degree of fractionation is maximized when there is a weaker line tension and when the ratio of bending rigidities between the two softer domains ≈2. Our results reveal a patterning mechanism in multicomponent shells that can capture the observed morphologies of bacterial microcompartments, and moreover, can be realized in synthetic vesicles.

关键词： Continuum mechanics Membranes Monte Carlo methods Simulated annealing

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Doping of group IVB elements for nickel-rich cobalt-free cathodes

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Journal of Energy Chemistry 2023年第11期86卷 559-568,I0012页

作者： Shengnan Guo Xincheng Lei Jiayi Wang Jie Su Yingying Wang Xiaozhi Liu Pengxiang Ji Kangning Zhao Xuefeng Wang Lin Gu Zhenpeng Yao Dong Su National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China Center of Hydrogen Science Shanghai Jiao Tong UniversityShanghai 200240China State Key Laboratory of Metal Matrix Composites School of Materials Science and EngineeringShanghai Jiao Tong UniversityShanghai 200240China Beijing National Center for Electron Microscopy and Laboratory of Advanced Materials Department of Materials Science and EngineeringTsinghua UniversityBeijing 100084China

Hetero-element doping is a promising strategy to improve the cycling stability of nickel-rich cobalt-free cathodes for the next-generation high energy-density Li ion *** make doping effective,it is important to understand the mechanism of how the dopants regulate the electronic band,lattice parameter adjusting,or hetero-phase formation to achieve high *** this study,we investigate LiNi_(0.9)Mn_(0.1)O_(2)cathodes doped with IVB grouping elements via multiple characterization *** utilizing in situ XRD and TEM methods,we found that the stronger Ti-O bond effectively improves the cathode stability via a dual protection ***,the bulk lattice of cathode is wellpreserved during cycling as a result of the suppressed H_(2)-H_(3)phase transition,while a in situ formed Ti-rich surface layer can prevent continuous surface *** a result,the 5%Ti doped LiNi_(0.9)Mn_(0.1)O_(2)cathode exhibits a high capacity retention of 96%after 100 ***,despite IVB group elements Zr and Hf have stronger bonding energy with oxygen,their larger ionic radii actually impede their diffusion into the cathode,thereby they can not improve the cycling *** findings uncover the functional origin of doped elements with their dynamic modification on cathode structure,providing mechanistic insights into the design of nickel-rich cobalt-free cathodes.

关键词： Li ion battery Layered cathode Cycling stability Doping effect In situXRD

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A study of the structural, electronic, optical, and thermoelectric properties of the stable double perovskite Ba2KIO6 using density functional theory

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Optical and Quantum Electronics 2024年第7期56卷 1-15页

作者： Shafiullah, Muhammad Ullah, Sana Ali, Malak Azmat Albaqami, Munirah D. Mohammad, Saikh Faizan, Muhammad Department of Physics National Chung Hsing University Taichung40227 Taiwan Department of Physics Government Post Graduate Jahanzeb College Saidu Sharif Swat Khyber Paktunkhwa19130 Pakistan Department of Chemistry College of Science King Saud University Riyadh11451 Saudi Arabia College of Materials Science and Engineering Jilin University Changchun130012 China

Double oxide perovskites have recently attracted immense research interest owing to their excellent structural diversities and tunable functional properties, making them promising candidates for renewable energy applications such as photovoltaics, photocatalysis, and thermoelectric devices. In this study, we systematically computed the structural stability, electronic, optical, and thermoelectric properties of a novel perovskite oxide, Ba2KIO6, using first principles calculations within the PBE-GGA and TB-MBJ exchange-correlation functionals. Our results predicted that Ba2KIO6 crystallizes in a stable cubic double perovskite structure. The electronic structure calculations revealed the indirect band gaps of Ba2KIO6 as 0.81 eV with PBE-GGA and 2.1 eV with TB-MBJ. The calculated optical properties, including the dielectric function and optical conductivity, showed strong light absorption in the UV region, highlighting its potential for optoelectronic applications. Furthermore, our calculations of the thermoelectric performance metrics, including the Seebeck coefficient, electrical conductivity, and thermal conductivity, revealed Ba2KIO6 to possess a decent figure-of-merit, highlighting its potential for efficient thermoelectric applications. Overall, our first-principles study provides useful insights into the diverse functional properties of the novel Ba2KIO6 perovskite oxide and suggests its applicability in thermoelectric generators and optoelectronic devices. © The Author(s), under exclusive licence to Springer science+Business Media, LLC, part of Springer Nature 2024.

关键词： Barium compounds

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Floquet Weyl semimetal phases in light-irradiated higher-order topological Dirac semimetals

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Physical Review B 2023年第12期107卷 L121407-L121407页

作者： Zi-Ming Wang Rui Wang Jin-Hua Sun Ting-Yong Chen Dong-Hui Xu Department of Physics Hubei University Wuhan 430062 China Department of Physics and Chongqing Key Laboratory for Strongly Coupled Physics Chongqing University Chongqing 400044 China Center of Quantum Materials and Devices Chongqing University Chongqing 400044 China Department of Physics Ningbo University Ningbo 315211 China Shenzhen Institute for Quantum Science and Engineering Southern University of Science and Technology Shenzhen 518055 China

Floquet engineering, the concept of tailoring a system by a periodic drive, is increasingly exploited to design and manipulate topological phases of matter. In this work we study periodically driven higher-order topological Dirac semimetals associated with a k-dependent quantized quadrupole moment by applying circularly polarized light. The undriven Dirac semimetals feature gapless higher-order hinge Fermi arc states which are the consequence of the higher-order topology of the Dirac nodes. Floquet Weyl semimetal phases with hybrid-order topology, characterized by both a k-dependent quantized quadrupole moment and a k-dependent Chern number, emerge when illumining circularly polarized light. Such Floquet Weyl semimetals support both hinge Fermi arc states and topological surface Fermi arc states. In addition, Floquet Weyl semimetals with tilted Weyl cones in higher-order topological Dirac semimetals are also discussed. Considering numerous higher-order topological Dirac semimetal materials were recently proposed, our findings can be testable soon.

关键词： Symmetry protected topological states Topological phase transition Dirac semimetal Floquet systems Weyl semimetal Bloch-Floquet theorem

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Persistent nodal magnon-photon polariton in ferromagnetic heterostructures

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Physical Review B 2024年第18期110卷 184403页

作者： Zhuolun Qiu Xi-Han Zhou Hanchen Wang Guang Yang Tao Yu School of Physics Department of Materials School of Integrated Circuit Science and Engineering

Exceptional points with coalescence of eigenvalues and eigenvectors are spectral singularities in the parameter space, achieving which often needs fine-tuning of parameters in quantum systems. We predict a persistent realization of nodal magnon-photon polariton, i.e., a polariton of long wavelength without any gap splitting in a thin ferromagnetic insulator film sandwiched by two normal metals, which persistently exists when the ferromagnet is sufficiently thick ∼100 nm due to the joint effect of dissipation and dissipative coupling. We perform the model calculation beyond the perturbation theory using a classical approach, develop a quantum scheme able to account for the Ohmic dissipation, and find ultrastrong coupling with coupling strength comparable to the bare magnon frequency. Via revealing a simple conversion relation, we extend this formalism to superconductors and predict the gap opened by the ultrastrong coupling strongly depends on the direction of polariton propagation. Our findings may help search for robust non-Hermitian topological phases in magnonic and spintronic devices.

关键词： Josephson junctions Magnetic coupling Magnetism Magnons Polaritons Non-Hermitian systems Superconductors

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Statistical Properties of X-Ray Bursts from SGR J1935+2154 Detected by Insight-HXMT

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Research in Astronomy and Astrophysics 2023年第11期23卷 112-117页

作者： Wen-Long Zhang Xiu-Juan Li Yu-Peng Yang Shuang-Xi Yi Cheng-Kui Li Qing-Wen Tang Ying Qin Fa-Yin Wang School of Physics and Physical Engineering Qufu Normal UniversityQufu 273165China School of Cyber Science and Engineering Qufu Normal UniversityQufu 273165China Key Laboratory of Particle Astrophysics Institute of High Energy PhysicsChinese Academy of SciencesBeijing 100049China Department of Physics School of Physics and Materials ScienceNanchang UniversityNanchang 330031China Department of Physics Anhui Normal UniversityWuhu 241000China School of Astronomy and Space Science Nanjing UniversityNanjing 210023China

As one class of the most important objects in the universe,magnetars can produce a lot of different frequency bursts including X-ray *** Cai et al.,75 X-ray bursts produced by magnetar SGR J1935+2154 during an active period in 2020 are published,including the duration and net photon counts of each burst,and waiting time based on the trigger time *** this paper,we utilize the power-law model,dN(x)/dx∝(x+x_0)~((-α)_x),to fit the cumulative distributions of these *** can be found that all the cumulative distributions can be well fitted,which can be interpreted by a self-organizing criticality ***,we check whether this phenomenon still exists in different energy bands and find that there is no obvious *** findings further confirm that the X-ray bursts from magnetars are likely to be generated by some self-organizing critical process,which can be explained by a possible magnetic reconnection scenario in magnetars.

关键词： stars:magnetars X-rays:bursts magnetic reconnection

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Data-driven design of Ni-based turbine disc superalloys to improve yield strength

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Journal of materials science & Technology 2023年第24期155卷 175-191页

作者： Bin Xu Haiqing Yin Xue Jiang Cong Zhang Ruijie Zhang Yongwei Wang Xuanhui Qu Zhenghua Deng Guoqiang Yang Dil Faraz Khan Beijing Advanced Innovation Center for Materials Genome Engineering University of Science and Technology Beijing Beijing 100083 China Collaborative Innovation Center of Steel Technology University of Science and Technology Beijing Beijing 100083 China Beijing Key Laboratory of Materials Genome Engineering University of Science and Technology Beijing Beijing 100083 China Institute for Advanced Materials and Technology University of Science and Technology Beijing Beijing 100083 China School of Mechanical Engineering Chongqing Three Gorges University Chongqing 404000 China School of Mechanical and Equipment Engineering Hebei University of Engineering Handan 056038 China Department of Physics University of Science and Technology Bannu Bannu 28100 Pakistan

Increasing the thrust-weight ratio of aeroengines requires development of high-strength and stable high-temperature materials. A data-driven design of Ni-based turbine disc superalloys is performed to improve the yield strength to reach the target. Through first-principles calculations determining the design superalloy system, the theoretical models and Calculation of Phase Diagram (CALPHAD) screening compositions, and machine learning extrapolating prediction, 14 compositions are selected from 2,865,039 composition combinations. Ni-17Cr-8Co-1Mo-1W-6Al-3Ti-1Nb-1Ta is selected to verify the design accuracy. Experimental tests prove that the designed alloy has trade-offs of microstructure with satisfying design targets, and then, the yield strength is higher in the designed alloy than in commercial superalloys, reaching 728 MPa at 850 ℃. A scheme for increasing the performance of the designed alloy is proposed by discussing the strengthening mechanisms, machine learning process, and alloying chemistry effect. The cross-scale data-driven design is regarded as an accurate and efficient way to design novel high-strength Ni-based turbine disc superalloys, whose significance is the obvious reduction of trial-and-error tests.

关键词： Ni-based superalloys Data-driven design Machine learning CALPHAD First-principles calculation

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Intertwined charge and spin density waves in a topological kagome material

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Physical Review Research 2024年第3期6卷 L032016-L032016页

作者： Y. Chen J. Gaudet G. G. Marcus T. Nomoto T. Chen T. Tomita M. Ikhlas H. S. Suzuki Y. Zhao W. C. Chen J. Strempfer R. Arita S. Nakatsuji C. Broholm Institute for Quantum Matter and Department of Physics and Astronomy Department of Physics Material Sciences Division Department of Materials Science and Engineering Research Center for Advanced Science and Technology Institute for Solid State Physics (ISSP) Advanced Photon Source 2-1 Hirosawa Wako Saitama 351-0198 Japan Trans-Scale Quantum Science Institute Toronto Ontario Canada M5G 1Z7

Using neutrons and x rays we show the topological kagome antiferromagnet Mn3Sn for T<285K forms a homogeneous spin and charge ordered state comprising a longitudinally polarized spin density wave with wave vector kβ=kβĉ, a helical modulated version of the room temperature antichiral magnetic order with kχ=kχĉ, and charge density waves with wave vectors 2kβ,2kχ, and kβ+kχ. Though kχ and kβ coincide for 200K

关键词： Charge density waves Magnetic order Spin dynamics Topological materials

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Room-temperature tunable tunneling magnetoresistance in Fe_(3)GaTe_(2)/WSe_(2)/Fe_(3)GaTe_(2) van der Waals heterostructures

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InfoMat 2024年第6期6卷 88-94页

作者： Haiyang Pan Anil Kumar Singh Chusheng Zhang Xueqi Hu Jiayu Shi Liheng An Naizhou Wang Ruihuan Duan Zheng Liu Stuart S.P.Parkin Pritam Deb Weibo Gao Division of Physics and Applied Physics School of Physical and Mathematical SciencesNanyang Technological UniversitySingaporeSingapore School of Materials Science and Engineering Yancheng Institute of TechnologyYanchengthe People's Republic of China Department of Physics Tezpur University(Central University)TezpurIndia School of Materials Science and Engineering Nanyang Technological UniversitySingaporeSingapore Max Planck Institute of Microstructure Physics Halle(Saale)Germany The Photonics Institute and Centre for Disruptive Photonic Technologies Nanyang Technological UniversitySingaporeSingapore Center for Quantum Technologies National University of SingaporeSingaporeSingapore

The exceptional properties of two-dimensional(2D)magnet materials present a novel approach to fabricate functional magnetic tunnel junctions(MTJ)by constructing full van der Waals(vdW)heterostructures with atomically sharp and clean *** exploration of vdW MTJ devices with high working temperature and adjustable functionalities holds great potential for advancing the application of 2D materials in magnetic sensing and data ***,we report the observation of highly tunable room-temperature tunneling magnetoresistance through electronic means in a full vdW Fe_(3)GaTe_(2)/WSe_(2)/Fe_(3)GaTe_(2) *** spin valve effect of the MTJ can be detected even with the current below 1 nA,both at low and room temperatures,yielding a tunneling magnetoresistance(TMR)of 340%at 2 K and 50%at 300 K,***,the magnitude and sign of TMR can be modulated by a DC bias current,even at room temperature,a capability that was previously unrealized in full vdW *** tunable TMR arises from the contribution of energy-dependent localized spin states in the metallic ferromagnet Fe_(3)GaTe_(2) during tunnel transport when a finite electrical bias is *** work offers a new perspective for designing and exploring room-temperature tunable spintronic devices based on vdW magnet heterostructures.

关键词： Fe_(3)GaTe_(2) magnetic tunnel junction room temperature tunneling magnetoresistance van der Waals heterostructure

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Atomic-Level Insights of Polypyrrole Grafted InGaZnO Structure for ppb-Level Ozone Gas Sensing at Low Operating Temperature

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ACS Applied materials and Interfaces 2024年第31期16卷 41495-41503页

作者： Deng, Zu-Yin Lin, Wan-Yu Kumar, Utkarsh Chen, Kuen-Lin Wang, Te-Hsien Chen, Jau-Han Wu, Chiu-Hsien Department of Physics National Chung Hsing University Taichung402 Taiwan Institute of Nanoscience National Chung Hsing University Taichung402 Taiwan Department of Materials Science and Engineering Da-Yeh University Changhua515 Taiwan

This study explores the utilization of the organic conductive molecule Polypyrrole (PPy) for the modification of Indium Gallium Zinc Oxide (IGZO) nanoparticles, aiming to develop highly sensitive ozone sensors. Pyrrole (Py) molecules undergo polymerization, resulting in the formation of extended chains of PPy that graft onto the surface of IGZO nanoparticles. This interaction effectively diminishes oxygen vacancies on the IGZO surface, thereby promoting the crystallization of the IGZO (1114) facets. The resultant structure exhibits promising potential for achieving high-performance wideband semiconductor gas sensors. The IGZO/PPy device forms a Straddling Gap heterojunction, facilitating enhanced electron transfer between IGZO and ozone molecules. Notably, the adsorption and desorption of ozone gas occur efficiently at a low temperature of approximately 25 °C, obviating the need for additional energy typically associated with wide bandgap semiconductor materials. Density Functional Theory (DFT) calculations attribute this efficiency to the enhanced number of active sites for ozone adsorption, facilitated by hydrogen bonds. The substantial conductivity of PPy, combined with its planar ring structure, induces positively charged polarization on the IGZO side upon ozone adsorption. The resultant device exhibits exceptional sensitivity, boasting a 4-fold improvement compared to sensors reliant solely on IGZO. Additionally, the response time is significantly reduced by a factor of 10, underscoring the practical viability and enhanced performance of the IGZO/PPy sensor field. © 2024 American Chemical Society.

关键词： Heterojunctions

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