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npj Computational Materials 2021年第1期7卷 1609-1618页

作者： Yu Gan Guanjie Wang Jian Zhou Zhimei Sun School of Materials Science and Engineering Beihang UniversityBeijing 100191China Center for Integrated Computational Materials Engineering International Research Institute for Multidisciplinary ScienceBeihang UniversityBeijing 100191China

Layered IV-V-VI semiconductors have immense potential for thermoelectric(TE)applications due to their intrinsically ultralow lattice thermal ***,it is extremely difficult to assess their TE performance via experimental trial-and-error ***,we present a machine-learning-based approach to accelerate the discovery of promising thermoelectric candidates in this chalcogenide *** on a dataset generated from high-throughput ab initio calculations,we develop two highly accurateand-efficient neural network models to predict the maximum ZT(ZT_(max))and corresponding doping type,*** top candidate,n-type Pb_(2)Sb_(2)S_(5),is successfully identified,with the ZT_(max) over 1.0 at 650 K,owing to its ultralow thermal conductivity and decent power ***,we find that n-type Te-based compounds exhibit a combination of high Seebeck coefficient and electrical conductivity,thereby leading to better TE performance under electron doping than hole *** p-type TE performance of Se-based semiconductors is superior to n-type,resulting from large Seebeck coefficient induced by high density-ofstates near valence band edges.

关键词： performance doping semiconductors

Perspective on powder technology for all-solid-state batteries:How to pair sulfide electrolyte with high-voltage cathode

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Particuology 2024年第3期86卷 55-66页

作者： Jiangkui Hu Shijie Yang Yingying Pei Xilong Wang Yulong Liao Shuai Li Aolong Yue Jia-Qi Huang Hong Yuan School of Materials Science&Engineering Beijing Institute of TechnologyBeijing100081China Advanced Research institute of multidisciplinary Science Beijing Institute of TechnologyBeijing100081China

Sulfide solid electrolytes(SEs)have attracted ever-increasing attention due to their superior roomtemperature ionic conductivity(~10^(-2) S cm^(-1)).Additionally,the integration of sulfide SEs and highvoltage cathodes is promising to achieve higher energy ***,the incompatible interfaces between sulfide SEs and high-voltage cathodes have been one of the key factors limiting their ***,this review presents a critical summarization of the interfacial issues in all-solid-state lithium batteries based on sulfide SEs and high-voltage cathodes and proposes strategies to stabilize the electrolyte/cathode ***,the future research direction of electrolyte/cathode interfaces and application prospects of powder technology in sulfide-based ASSLBs were also discussed.

关键词： Sulfide solid electrolytes High-voltage cathodes Electrode/electrolyte interfaces All-solid-state lithium batteries

One-pot synthesis of Cu:InP multishell quantum dots for nearinfrared light-emitting devices

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Nano Research 2024年第12期17卷 10655-10660页

作者： Pan Huang Xiaonan Liu Xiao Liu Jing Wei Fangze Liu Hongbo Li Advanced Research institute of multidisciplinary Sciences Beijing Institute of TechnologyZhuhai 519088China Advanced Research institute of multidisciplinary Sciences Beijing Institute of TechnologyBeijing 100081China Beijing Key Laboratory of Construction-Tailorable Advanced Functional Materials and Green Applications Experimental Center of Advanced MaterialsSchool of Materials Science and EngineeringBeijing Institute of TechnologyBeijing 100081China

InP quantum dots(QDs)are promising heavy-metal-free materials for next-generation solid-state lighting,covering from visible to near-infrared(NIR)*** with the rapid development of visible InP QDs,the synthesis of high-performance NIR InP QDs remains to be *** this work,we report a simple one-pot synthesis of NIR InP QDs by controlling the Cu doping and designing a multishell *** replacing the conventional highly reactive phosphorus precursor with a slightly less reactive and low-cost ammonia phosphorus precursor,the nucleation process is effectively regulated for efficient Cu *** addition,the epitaxial growth of the ZnSe/ZnS shell further improves the stability and optical properties of InP ***,the synthesized Cu:InP/ZnSe/ZnS QDs have a photoluminescence quantum yield of 70%centered at 833 *** NIR InP lightemitting diodes exhibit a maximum radiance of 3.1 W·sr^(-1)·m^(-2)and a peak external quantum efficiency of 2.71%centered at 864 nm.

关键词： near-Infrared InP quantum dots core-shell light-emitting diodes

A novel high-order scheme for numerical simulation of wake flow over helicopter rotors in hover

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Chinese Journal of Aeronautics 2022年第5期35卷 260-274页

作者： Shaoqiang HAN Wenping SONG Zhonghua HAN institute of Aerodynamic and multidisciplinary Design Optimization National Key Laboratory of Science and Technology on Aerodynamic Design and ResearchSchool of AeronauticsNorthwestern Polytechnical UniversityXi’an 710072China

Accurate prediction of tip vortices is crucial for predicting the hovering performance of a helicopter rotor.A new high-order scheme(we call it WENO-K)proposed by our research group is employed to minimize numerical dissipation and extended to numerical simulation of unsteady compressible viscous flows dominated by tip vortices over hovering ***-K is referred to as an adaptively optimized WENO scheme with Gauss-Kriging reconstruction,and its advantage is to reduce dissipation in smooth regions of flow while preserving high-resolution around *** WENO-K scheme is adopted to reconstruct left and right state values within the Roe Riemann solver updating the inviscid fluxes on a structured dynamic overset *** minimize the accuracy loss for high-order reconstruction on artificial boundaries of overset grid,a method of multilayer fringes is proposed to carry out interpolation between background grid and blade *** parallel computing considering automatic load balance on averagely partitioned overset grid is developed to reduce the wall-clock time of an unsteady *** results for Caradonna-Tung(C-T)rotor in hover at the conditions of subsonic and transonic tip Mach numbers show that the thrust coefficient error for the result of WENO-K scheme is no more than 3%.Compared with WENO-JS scheme,WENO-K scheme achieves about 40%improvement on accuracy of predicting rotor thrust with only 4.1%extra computational *** importantly,WENO-K scheme can capture more sophisticated unsteady flow structures and resolve tip vortices to a larger wake age with an increment of about 270°compared to WENO-JS scheme.

关键词： Dynamic overset grid Helicopter rotors High-order scheme Unsteady flow Vortex flow WENO scheme

Dual-radical-based molecular anisotropy and synergy effect of semi-conductivity and valence tautomerization in a photoswitchable coordination polymer

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National Science Review 2023年第6期10卷 200-214页

作者： Jing-Wei Dai Yu-Qin Li Zhao-Yang Li Hai-Tao Zhang Carmen Herrmann Shohei Kumagai Marko Damjanovi? Markus Enders Hiroyuki Nojiri Masakazu Morimoto Norihisa Hoshino Tomoyuki Akutagawa Masahiro Yamashita State Key Laboratory of Medicinal Chemical Biology Nankai University School of Materials Science and Engineering Nankai University institute of Inorganic and Applied Chemistry University of Hamburg Department of Chemistry Graduate School of Science Tohoku University institute of Inorganic Chemistry University of Heidelberg institute for Materials Research Tohoku University Department of Chemistry Rikkyo University institute of multidisciplinary Research for Advanced Materials (IMRAM) Tohoku University

Organic radicals are widely used as linkers or ligands to synthesize molecular magnetic ***,studies regarding the molecular anisotropies of radical-based magnetic materials and their multifunctionalities are ***,a photoisomerizable diarylethene ligand was used to form{[CoⅢ(3,5-DTSQ·-)(3,5-DTCat2-)]2（6F-DAE-py2）}·3CH3CN·H2O(o-1·3CH3CN·H2O,6F-DAE-py2=1,2-bis(2-methyl-5-（4-pyridyl）-3-thienyl)perfluorocyclopentene),a valence-tautomeric（VT） coordination *** directly observed dual radicals for a single crystal using high-field/-frequency（～13.3 T and～360 GHz） electron paramagnetic resonance（EPR） spectroscopy along the c-axis,which was further confirmed by angle-dependent Q-band EPR ***,a conductive anomaly close to the VT transition temperature was observed only when probes were attached at the ab plane of the single crystal,indicative of synergy between valence tautomerism and *** anisotropy studies and density functional theory（DFT） calculations revealed that this synergy is due to electron transfer associated with valence *** study presents the first example of dual-radical-based molecular anisotropy and charge-transfer-induced conductive anisotropy in a photoswitchable coordination polymer.

关键词： valence tautomerization charge transfer photo switching diradical coordination polymer

Arabidopsis RPD3-like histone deacetylases form multiple complexes involved in stress response

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Journal of Genetics and Genomics 2021年第5期48卷 369-383页

作者： Chao Feng Xue-Wei Cai Yin-Na Su Lin Li She Chen Xin-Jian He College of Life Sciences Beijing Normal UniversityBeijing 100875China National institute of Biological Sciences Beijing 102206China Tsinghua institute of multidisciplinary Biomedical Research Tsinghua UniversityBeijing 10084China

The Arabidopsis thaliana RPD3-type histone deacetylases have been known to form conserved SIN3-type histone deacetylase complexes,but whether they form other types of complexes is ***,we perform affinity purification followed by mass spectrometry and demonstrate that the Arabidopsis RPD3-type histone deacetylases HDA6 and HDA19 interact with several previously uncharacterized proteins,thereby forming three types of plant-specific histone deacetylase complexes,which we named SANT,ESANT,and ***-seq indicates that the newly identified components function together with HDA6 and HDA19 and coregulate the expression of a number of ***6 and HDA19 were previously thought to repress gene transcription by histone *** find that the histone deacetylase complexes can repress gene expression via both histone deacetylation-dependent and-independent *** the mutants of histone deacetylase complexes,the expression of a number of stressinduced genes is up-regulated,and several mutants of the histone deacetylase complexes show severe retardation in *** that growth retardation is thought to be a trade-off for an increase in stress tolerance,we infer that the histone deacetylase complexes identified in this study prevent overexpression of stress-induced genes and thereby ensure normal growth of plants under nonstress conditions.

关键词： Histone deacetylase Complex Transcription Development Stress response HDA6 HDA19

Theoretical study on order–disorder phase transition of CH3NH3PbCl3

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Chinese Physics B 2019年第11期28卷 264-267页

作者： Jing Chang Zhen-Yi Jiang Qi Song Lei Chen Yan-Min Lin Bo Zhou Shaanxi Key Laboratory for Theoretical Physics Frontiers Institute of Modern PhysicsNorthwest UniversityXi’an 710069China multidisciplinary Materials Research Center Frontier Institute of Science and TechnologyXi’an Jiaotong UniversityXi’an 710054China

Order–disorder phase transitions for CH3NH3PbCl3 are studied with density functional theory. Our calculations show that the disorder is manifested in two aspects in the cubic phase, namely, the disorder of orientation and rotation of organic groups. Organic groups of [CH3] and [NH3] in cubic crystals can easily rotate around its C3 axis. At the same time,[CH3NH3]^+ organic groups can also orient to different spatial directions due to the weak interactions between organic group and inorganic frame. Our results show that its possible phase transition path starts from the deviation of organic groups from the crystal c-axis. Its structural transition changes from disordered cubic phase to hydrogen-only disordered tetragonal structure in the process of decreasing symmetry. The disordered high temperature cubic phase can be expressed as a statistical average of substructures we rebuilt. The electrostatic repulsive force between adjacent organic groups triggers out the formation of low temperature phase on cooling.

关键词： order–disorder state phase transition rotation barrier dipole interaction

Multi-phase-field simulation of austenite peritectic solidification based on a ferrite grain

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Chinese Physics B 2021年第1期30卷 572-577页

作者： Chao Yang Jing Wang Junsheng Wang Yu Liu Guomin Han Haifeng Song Houbing Huang School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China Advanced Research institute of multidisciplinary Science Beijing Institute of TechnologyBeijing 100081China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Software Center for High Performance Numerical Simulation China Academy of Engineering PhysicsBeijing 100088China

A multi-phase-field model is implemented to investigate the peritectic solidification of Fe-C alloy. The nucleation mode of austenite is based on the local driving force, and two different thicknesses of the primary austenite on the surface of the ferrite equiaxed crystal grain are used as the initial conditions. The simulation shows the multiple interactions of ferrite, austenite, and liquid phases, and the effects of carbon diffusion, which presents the non-equilibrium dynamic process during Fe-C peritectic solidification at the mesoscopic scale. This work not only reveals the influence of the austenite nucleation position, but also clarifies the formation mechanism of liquid phase channels and molten pools. Therefore, the present study contributes to the understanding of the micro-morphology and micro-segregation evolution mechanisms of Fe-C alloy during peritectic solidification.

关键词： multi-phase-field simulation morphology evolution peritectic solidification carbon diffusion Fe-C alloy

Two-dimensional and absolutely entanglement-breaking subspaces

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Communications in Theoretical Physics 2024年第9期76卷 21-26页

作者： Jian Yan Lin Chen LMIB(Beihang university) Ministry of Educationand School of Mathematical SciencesBeihang UniversityBeijing 100191China International Research institute for multidisciplinary Science Beihang UniversityBeijing 100191China

Entanglement-breaking(EB)subspaces determine the additivity of entanglement of formation(EOF),which is a long-standing issue in quantum *** explicitly construct the twodimensional EB subspaces of any bipartite system,when system dimensions are equal,and we apply the subspaces to construct EB spaces of arbitrary *** also present partial construction when system dimensions are ***,we present the notion and properties of EB subspaces for some systems,and in particular the absolute EB *** construct some examples of absolute EB subspaces,as well as EB subspaces for some systems by using multiqubit Dicke states.

关键词： entanglement-breaking subspaces entanglement of formation absolutely EB subspaces entanglement cost additivity

The Arabidopsis NuA4 histone acetyltransferase complex is required for chlorophyll biosynthesis and photosynthesis

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Journal of Integrative Plant Biology 2022年第4期64卷 901-914页

作者： Jin-Xing Zhou Xiao-Min Su Si-Yao Zheng Chan-Juan Wu Yin-Na Su Zhaodi Jiang Lin Li She Chen Xin-Jian He College of Life Sciences Beijing Normal UniversityBeijing 100091China National institute of Biological Sciences Beijing 102206China Tsinghua institute of multidisciplinary Biomedical Research Tsinghua UniversityBeijing 100084China

Although two Enhancer of Polycomb-like proteins,EPL1 A and EPL1 B(EPL1 A/B),are known to be conserved and characteristic subunits of the Nu A4-type histone acetyltransferase complex in Arabidopsis thaliana,the biological function of EPL1 A/B and the mechanism by which EPL1 A/B function in the complex remain ***,we report that EPL1 A/B are required for the histone acetyltransferase activity of the Nu A4 complex on the nucleosomal histone H4 in vitro and for the enrichment of histone H4 K5 acetylation at thousands of protein-coding genes in *** results suggest that EPL1 A/B are required for linking the Nu A4 catalytic subunits HISTONE ACETYLTRANSFERASE OF THE MYST FAMILY 1(HAM1)and HAM2 with accessory subunits in the Nu A4 ***1 A/B function redundantly in regulating plant development especially in chlorophyll biosynthesis and *** EPL1 A/B-dependent transcription and H4 K5 Ac are enriched at genes involved in chlorophyll biosynthesis and *** also find that EAF6,another characteristic subunit of the Nu A4 complex,contributes to *** results suggest that the Arabidopsis Nu A4 complex components function as a whole to mediate histone acetylation and transcriptional activation specifically at light-responsive genes and are critical for photomorphogenesis.

关键词： chlorophyll EPL1A HAM1 histone acetyltransferase NuA4 photosynthesis transcription