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Universal insertion of molecules in ionic compounds under pressure

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National Science Review 2024年第1期11卷 120-128页

作者： Feng Peng Yanming Ma Chris J.Pickard Hanyu Liu Maosheng Miao College of physics and Electronic Information Luoyang Normal University Department of Chemistry and Biochemistry California State University Northridge State Key Laboratory of Superhard materials & Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University international center of Future Science Jilin University Department of materials Science & Metallurgy University of Cambridge Advanced Institute for materials Research Tohoku University Department of Earth Science University of California Santa Barbara

Using first-principles calculations and crystal structure search methods, we found that many covalently bonded molecules such as H2, N2, CO2, NH3, H2O and CH4may react with NaC l, a prototype ionic solid,and form stable compounds under pressure while retaining their molecular structure. These molecules,despite whether they are homonuclear or heteronuclear, polar or non-polar, small or large, do not show strong chemical interactions with surrounding Na and Cl ions. In contrast, the most stable molecule among all examples, N2, is found to transform into cyclo-N5-anions while reacting with NaC l under high pressures. It provides a new route to synthesize pentazolates, which are promising green energy materials with high energy density. Our work demonstrates a unique and universal hybridization propensity of covalently bonded molecules and solid compounds under pressure. This surprising miscibility suggests possible mixing regions between the molecular and rock layers in the interiors of large planets.

关键词： molecule-solid hybrid materials high-pressure crystal structure prediction density functional theory planet interior

High-lattice-adapted surface modifying Na_(4)MnV(PO_(4))_(3) for better sodium storage

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Nano Research 2024年第4期17卷 2728-2735页

作者： Chongran Song Shiyu Li Ying Bai international Joint Research Laboratory of New Energy materials and Devices of Henan Province School of Physics and ElectronicsAcademy for Advanced Interdisciplinary StudiesHenan UniversityKaifeng 475004China

Sodium-ion batteries(SIBs)are required to possess long cycle life when used for large-scale energy *** polyanionic Na_(4)MnV(PO_(4))_(3)(NMVP)reveals good cyclic stability due to its unique three-dimensional(3D)frame structure,but it still faces the challenge of interfacial degradation in practical *** this work,NASICON-type Na_(1.3)Al_(0.7)Ti_(1.3)(PO_(4))_(3)(NATP)was deposited on the surface of NMVP to promote interface stability by surface modification and gradient *** a result,the optimized NMVP@2%NATP released a capacity retention of 44.8%after 1000 cycles at 5 C,much higher than that of the initial NMVP(28.9%).The enhanced electrochemical performance was mainly attributed to NATP coating acting as a fast ion transport carrier and physical barrier,significantly facilitating the Na^(+)diffusion and isolating side reaction at the electrode/electrolyte *** the other hand,Ti_(4)^(+)and Al^(3+)cations from the NATP were partially doped inside the NMVP surface to boost the transport of Na^(+),and the perfect lattice matching of NVMP and NATP improved the interface and structural stability accompanying long *** work demonstrated the effectiveness of surface modification with high lattice match material and provided new perspectives for high energy density solid-state SIBs.

关键词： high-lattice-adapted cathode surface modification sodium-ion batteries

New opportunities for ferroelectric deep-UV nonlinear optical crystals

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Science China materials 2024年第3期67卷 1004-1005页

作者： Miriding Mutailipu Shilie Pan Research center for Crystal materials Xinjiang Technical Institute of Physics and ChemistryChinese Academy of SciencesUrumqi 830011China center of materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China

Deep-ultraviolet(deep-UV)light with the wavelength below200 nm is one of the most crucial elements of both laser-driven industrial and scientific applications in recent years[1].DeepUV light has been produced using a variety of techniques,such as gas discharge lamps,synchrotron radiation,excimer lasers,free electron lasers,and nonlinear frequency conversion.

关键词： nonlinear optical ferroelectric

Interplay between the atomic structures and superconductivity of two-monolayer Pb films

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Science China(physics,Mechanics & Astronomy) 2024年第1期67卷 90-98页

作者： Kun Xie Ze Huang Pengju Li Yumin Xia Desheng Cai Yitong Gu Yuzhou Liu Fangliang Cai Runxiao Zhang Haohao Shi Ping Cui Shengyong Qin international center for Quantum Design of Functional materials(ICQD) University of Science and Technology of ChinaHefei 230026China CAS Key Laboratory of Strongly Coupled Quantum Matter physics Department of PhysicsUniversity of Science and Technology of ChinaHefei 230026China Hefei National Laboratory University of Science and Technology of ChinaHefei 230088China

Superconductors with reduced dimensionality have been widely explored for their exotic superconducting ***,at the two-dimensional limit,two-monolayer Pb films with two types of structures provide an ideal platform to unveil the underlying superconducting mechanism[Science 324,1314(2009)].Here,by combining scanning tunneling microscopy(STM)with the first-principle calculations,we successfully identify that these two types have different atomic lattice structures with varying stacking phases,which further enables us to calculate the phonon spectrum and electron phonon coupling strength of each *** theoretical calculations are in good agreement with tunneling spectroscopy measurements of the superconducting transition temperatures(T_(c)),which established a correlation between atomic structures and ***,it was observed that the higher T_(c)of these two types also possess higher out-of-plane upper critical magnetic fields(Hc2).These findings will provide important new insights into two-dimensional superconductivity at the atomic level.

关键词： 2 ML Pb films superconductivity atomic structure scanning tunneling microscopy first-principle calculations

A functional gel polymer electrolyte based on PVDF-HFP/gelatin toward dendrite-free lithium metal batteries

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Nano Research 2024年第4期17卷 2790-2799页

作者： Xiaoyi Hu Kangli Liu Shijie Zhang Guosheng Shao S.Ravi P.Silva Peng Zhang State center for international Cooperation on Designer Low-carbon and Environmental materials(CDLCEM) School of Materials Science and EngineeringZhengzhou UniversityZhengzhou 450001China Zhengzhou materials Genome Institute(ZMGI) ZhongyuanzhiguXingyang 450100China Nanoelectronics center Advanced Technology InstituteUniversity of SurreyGuildfordGU27XHUK

The leakage of liquid electrolyte and the formation of lithium dendrites pose challenges to safety and stability of lithium metal batteries(LMBs).The appearance of gel polymer electrolyte(GPE)has obviously improved the safety of traditional ***,the limited inhibition of GPE on lithium dendrites is detrimental to the safety of ***,a kind of poly(vinylidene fluoride-co-hexafluoropropylene)(PVDF-HFP)/gelatin(GN)GPE with high ionic conductivity,high-temperature resistance,and flame-retardancy,was prepared by electrospinning and soaking *** the electrospinning network of PVDF-HFP,its affinity to liquid electrolytes,makes this GPE more beneficial to ions transport and the formation of ***,the GN with sol–gel properties,enhances the mechanical property(13.5 MPa)of HFP-GN ***,X-ray photoelectron spectroscopy(XPS)and density functional theory(DFT)suggest that the attraction of polar groups of GN to Li+can regulate the distribution of Li+and protect Li ***,the application of HFP-GN GPEs to LMBs with cathodes of LiFePO_(4) and LiCoO_(2) deliver excellent electrochemical performances:after 300 cycles,the LiFePO_(4)/HFP-GN GPE/Li battery keeps a low capacity decay rate of 0.09%at 5 C;after 400 cycles at 2 C,the LiCoO_(2)/HFP-GN GPE/Li cell retains a high capacity retention of 74%.This GPE is demonstrated for the application prospect of safe LMBs.

关键词： poly(vinylidene fluoride-co-hexafluoropropylene)(PVDF-HFP) gelatin polar groups lithium metal battery lithium dendrite

Review on birefringence in borates based on birefringence-active functional groups and arrangements

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Science China Chemistry 2024年第7期67卷 2155-2170页

作者： Qianzhen Zhang Ran An Zhihua Yang Xifa Long Shilie Pan Yun Yang Research center for Crystal materials State Key Laboratory of Functional Materials and Devices for Special Environmental ConditionsXinjiang Key Laboratory of Functional Crystal MaterialsThe Xinjiang Technical Institute of Physics&ChemistryChinese Academy of SciencesUrumqi 830011China center of materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China

As a fundamental parameter of the optical crystals,birefringence plays a vital role in many optical applications,such as phase modulation,light splitting,and polarization,especially the phase matching process of the nonlinear optical *** big birefringence not only benefits to the miniaturization of related devices,but also broadens the phase-matching wavelength range of nonlinear optical *** design and synthesis of crystals with large birefringence becomes a hot research topic due to its more and more important applications in the optical modulation and laser technology ***,crystals with birefringence greater than 0.05 in the borate system are reviewed and classified according to different birefringent active groups,and the relationship between structure and properties is thoroughly *** is hoped that this review will provide a clear understanding of what kinds of building units and arrangements would have more opportunity to get adequate birefringence in borate systems and provide the statistical references to encourage the emergence of better crystal materials with large birefringence.

关键词： birefringence borate optical functional crystal structural anisotropy arrangement of functional units

High Colloidal Stable Carbon Dots Armored Liquid Metal Nano-Droplets for Versatile 3D/4D Printing Through Digital Light Processing(DLP)

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Energy & Environmental materials 2024年第3期7卷 436-442页

作者： Linan Wang Junle Zhang Xi Zhang Ge Shi Yanjie He Zhe Cui Xiaomeng Zhang Peng Fu Minying Liu Xiaoguang Qiao Xinchang Pang Henan Joint international Research Laboratory of Living Polymerizations and Functional Nanomaterials Henan Key Laboratory of Advanced Nylon Materials and ApplicationSchool of Materials Science and EngineeringZhengzhou University College of materials Engineering Henan International Joint Laboratory of Rare Earth Composite MaterialsHenan Engineering Technology Research Center for Fiber Preparation and ModificationHenan University of Engineering

Liquid metal (LM) and liquid metal alloys (LMs) possess unique physicochemical features,which have become emerging and functionalized materials that are attractive applicants in various ***,uniform LM nanodroplets armored by carbon dots (LMD@CDs) were prepared and exhibited high colloidal stability in various solvents,as well as *** optimization,LMD@CDs can be applied as functional additives for the 3D/4D printing of hydrogel and cross-linked resin through digital light processing (DLP).The light absorption of LMD@CDs not only improved the printing accuracy,but also led to the cross-linking density differential during the post-curing *** on the cross-linking density differential of soft hydrogel and photothermal performance of the LM,the 3D printed objects can exhibit stimulus responses to both water and laser ***,the CDs shell and LM core of LMD@CDs provide the printed objects interesting photoluminescence and electric conductivity capabilities,*** deduce this versatile 3D/4D printing system would provide a new platform for the preparation of multi-functional and stimuli-responsive advance materials.

关键词： 4D printing carbon dots liquid metal nanodroplets

Finite-size-induced non-Hermitian phase transitions in real space

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Science China(physics,Mechanics & Astronomy) 2024年第11期Mechanics & Astronomy) .卷 109-115页

作者： Hongfei Wang Biye Xie Wei Ren Department of physics International Center for Quantum and Molecular Structures Shanghai University School of Science and Engineering The Chinese University of Hong Kong

While non-Hermiticity provokes intriguing phenomena without Hermitian counterparts, e.g., the skin effect and the breakdown of bulk-boundary correspondence, attracting extensive attention both in fundamental physics and device engineering, the role of finite sizes therein remains elusive. Here, we propose a class of finite-size-induced non-Hermitian phase transitions, relying upon higher-order topological invariants associated with real-space wave functions. The phase diagrams for general non-Hermitian chiral models are further acquired to demonstrate our topological definition. Such phase transitions are elucidated qualitatively by an effective intercell coupling alteration that depends on finite sizes in respective directions. Besides, we mimic these phenomena by analogizing the circuit Laplacian in finite-size electric circuits with nonreciprocal couplings. The resultant admittance spectra agree with our theoretical predictions. Our findings shed light on the finite-size mechanism of non-Hermitian topological phase transitions and pave the way for applications in switching and sensing.

关键词： non-Hermitian phase transitions finite-size effects higher-order topological invariants

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Lithium Ion Transport Environment by Molecular Vibrations in Ion-Conducting Glasses

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Energy & Environmental materials 2024年第3期7卷 137-146页

作者： Hiroki Yamada Koji Ohara Satoshi Hiroi Atsushi Sakuda Kazutaka lkeda Takahiro Ohkubo Kengo Nakada Hirofumi Tsukasaki Hiroshi Nakajimai Laszlo Temleitner Laszlo Pusztai Shunsuke Ariga Aoto Matsuo Jiong Ding Takumi Nakano Takuya Kimura Ryo Kobayashi Takeshi Usuki Shuta Tahara Koji Amezawa Yoshitaka Tateyama Shigeo Mori Akitoshi Hayashi Diffraction and Scattering Division Japan Synchrotron Radiation Research Institute((JASRI) Faculty of materials for Energy Shimane University Department of Applied Chemistry Graduate School of EngineeringOsaka Metropolitan University Institute of materials Structure Science High Energy Accelerator Research Organization (KEK) Graduate School of Engineering Chiba University Department of materials Science Graduate School of EngineeringOsaka Metropolitan University Wigner Research Centre for physics international Research Organisation of Advanced Science and Technology (IROAST) Kumamoto University Department of Applied physics Nagoya Institute of Technology Faculty of Science Yamagata University Faculty of Science University of the Ryukyus Institute of Multidisciplinary Research for Advanced materials Tohoku University center for Green Research on Energy and Environmental materials (GREEN) and international center for materials Nanoarchitectonics (MANA) National Institute for Materials Science(NIMS)

Controlling Li ion transport in glasses at atomic and molecular levels is key to realizing all-solid-state batteries,a promising technology for electric *** this context,Li3PS4glass,a promising solid electrolyte candidate,exhibits dynamic coupling between the Li+cation mobility and the PS43-anion libration,which is commonly referred to as the paddlewheel *** addition,it exhibits a concerted cation diffusion effect （i.e.,a cation-cation interaction）,which is regarded as the essence of high Li ion ***,the correlation between the Li+ions within the glass structure can only be vaguely determined,due to the limited experimental information that can be ***,this study reports that the Li ions present in glasses can be classified by evaluating their valence oscillations via Bader analysis to topologically analyze the chemical *** is found that three types of Li ions are present in Li3PS4glass,and that the more mobile Li ions （i.e.,the Li3-type ions） exhibit a characteristic correlation at relatively long distances of 4.0-5.0?.Furthermore,reverse Monte Carlo simulations combined with deep learning potentials that reproduce X-ray,neutron,and electron diffraction pair distribution functions showed an increase in the number of Li3-type ions for partially crystallized glass structures with improved Li ion transport *** results show order within the disorder of the Li ion distribution in the glass by a topological analysis of their ***,considering the molecular vibrations in the glass during the evaluation of the Li ion valences is expected to lead to the development of new solid electrolytes.

关键词： electrolytes ionic conductors modeling molecular dynamics