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Shotgun crystal structure prediction using machine-learned formation energies

npj Computational Materials 2024年第1期10卷 13-26页

作者： Liu Chang Hiromasa Tamaki Tomoyasu Yokoyama Kensuke Wakasugi Satoshi Yotsuhashi Minoru Kusaba Artem R.Oganov Ryo Yoshida The Institute of Statistical Mathematics Research Organization of Information and SystemsTachikawaTokyo190-8562Japan Technology Division Panasonic Holdings CorporationKadomaOsaka571-8508Japan Skolkovo Institute of Science and Technology Skolkovo Innovation CenterMoscow121205Russia The Graduate Institute for Advanced Studies The Graduate University for Advanced Studies(SOKENDAI)Tachikawa190-8562Japan

Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic ***,this requires repeated first-principles energy calculations,which is often impractical for large crystalline ***,we present significant progress toward solving the crystal structure prediction problem:we performed noniterative,single-shot screening using a large library of virtually created crystal structures with a machine-learning energy *** shotgun method(ShotgunCSP)has two key technical components:transfer learning for accurate energy prediction of pre-relaxed crystalline states,and two generative models based on element substitution and symmetry-restricted structure generation to produce promising and diverse crystal ***-principles calculations were performed only to generate the training samples and to refine a few selected pre-relaxed crystal *** ShotunCSP method is less computationally intensive than conventional methods and exhibits exceptional prediction accuracy,reaching 93.3%in benchmark tests with 90 different crystal structures.

关键词： crystal structure crystalline

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Size effect enabling additive-free MXene ink with ultrahigh conductivity for screen printing of wireless electronics

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Nano research 2023年第8期16卷 11012-11017页

作者： Shuaishuai Chen Huaqiang Fu Yunfa Si Xueyu Liu Zhe Wang Yixue Duan Zixin Zhang Hao Feng Xin Zhao Daping He State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China Hubei Engineering Research Center of RF-Microwave Technology and Application Wuhan University of TechnologyWuhan 430070China School of Science Wuhan University of TechnologyWuhan 430070China

Facile preparation of additive-free inks with both high viscosity and high conductivity is critical for scalable screen printing of wireless electronics,yet very *** materials exhibit excellent conductivity and hydrophilicity,showing great potential in the field of additive-free inks for screen ***,we demonstrate the synthesis of additive-free two-dimensional(2D)titanium carbide MXene inks,and realize screen-printed MXene wireless electronics for the first *** viscosity of MXene ink is solely regulated by tuning the size of MXene nanosheet without any additives,hence rendering the printed MXene film extremely high conductivity of 1.67×10^(5) S/m and fine printing resolution down to 0.05 mm on various flexible ***,radio frequency identification(RFID)tags fabricated using the additive-free MXene ink via screen printing exhibit stable antenna reading performance and superb *** article,thus offers a new route for the efficient,low-cost and pollution-free manufacture of printable electronics based on additive-free MXene inks.

关键词： size effect additive-free MXene ink screen printing wireless electronics radio frequency identification(RFID)

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Generalized Pitaevskii relation between rectifying and linear responses: Application to reciprocal magnetization induction

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Physical Review B 2024年第1期110卷 014405-014405页

作者： Hikaru Watanabe Akito Daido Research Center for Advanced Science and Technology Department of Physics Graduate School of Science

Nonlinear optics has regained attention in recent years, especially in the context of optospintronics and topological materials. Nonlinear responses involved in various degrees of freedom manifest their intricacy more pronounced than linear responses. However, for a certain class of nonlinear responses, a connection can be established with linear-response coefficients, enabling the exploration of diverse nonlinear-response functionality in terms of the linear-response counterpart. Our study quantum mechanically elucidates the relation between such nonlinear and linear responses we call the Pitaevskii relation and identifies the condition for the relation to hold. Following the obtained general formulation, we systematically identify the Pitaevskii relations such as the inverse magnetoelectric effect and inverse natural optical activity unique to systems manifesting the space-inversion-symmetry breaking. These results provide a systematic understanding of intricate nonlinear responses and may offer further implications to ultrafast spintronics.

关键词： Faraday effect Light-induced magnetic effects Magneto-optics Nonlinear optics Optical activity

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Influence of rare earth doping on hydrogen absorption properties of Zr_(7)V_(5)Fe alloy

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Journal of Rare Earths 2025年第1期43卷 218-226,I0008页

作者： Shuang Yang Zifeng Luo Guo Yang Lijun Lv Linhua Xu Haiyan Leng Xingbo Han Jianhui Zhu Wei Liu Pengfei Zhu Jing Xu School of Mathematics Physics and StatisticsShanghai University of Engineering ScienceShanghai201620China Shanghai Institute of Applied Physics Chinese Academy of SciencesShanghai201800China State Key Laboratory of Advanced Special Steels&Shanghai Key Laboratory of Advanced Ferrometallurgy&School of Materials Science and Engineering Shanghai UniversityShanghai200444China Instrumental Analysis and Research Center Shanghai UniversityShanghai200444China

As a representative of non-evaporative getter,Zr-V-Fe has gained widespread attention due to its advantages including low activation temperatures and rapid hydrogen absorption *** this study,we investigated the impact of La and Ce doping on the thermodynamic,kinetic,and activation properties of Zr_(7)V_(5)Fe alloy.X-ray diffraction analysis shows that rare earth doping causes a decrease in the cell volume of both the ZrV_(2) andα-Zr phases of Zr_(7)V_(5)Fe alloy,which results in an increase in the plateau pressure of the *** kinetic curves illustrate that rare earth doping leads to a coarseα-Zr phases and a larger particle size after activation,resulting in a decrease in the hydrogen absorption kinetic *** for the activation process,the rare earth doped alloys exhibit excellent activation with shorter incubation periods.X-ray photoelectron spectroscopy investigations reveal that Zr and V are initially in a highly oxidized *** the heating temperature increases,they undergo a transition from oxidation state to metal *** content of metal Zr in rare earth doped alloys is higher than that in undoped alloys at 250℃,primarily due to rare earth elements'affinity for oxygen.

关键词： Rare earths Hydrogen absorption thermodynamics X-rayphotoelectron spectroscopy Activation

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Atomic-scale simulations in multi-component alloys and compounds:A review on advances in interatomic potential

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Journal of Materials science & technology 2023年第34期165卷 49-65页

作者： Feiyang Wang Hong-Hui Wu Linshuo Dong Guangfei Pan Xiaoye Zhou Shuize Wang Ruiqiang Guo Guilin Wu Junheng Gao Fu-Zhi Dai Xinping Mao Beijing Advanced Innovation Center for Materials Genome Engineering Institute for Carbon NeutralityUniversity of Science and Technology BeijingBeijing 100083China Department of Materials Science and Engineering Shenzhen MSU-BIT UniversityShenzhen 518172China Institute of Steel Sustainable Technology Liaoning Academy of MaterialsShenyang 110004China Institute of Materials Intelligent Technology Liaoning Academy of MaterialsShenyang 110004China Thermal Science Research Center Shandong Institute of Advanced TechnologyJinan 250103China AI for Science Institute Beijing 100084China DP Technology Beijing 100080China

Multi-component alloys have demonstrated excellent performance in various applications,but the vast range of possible compositions and microstructures makes it challenging to identify optimized alloys for specific *** overcome this challenge,large-scale atomic simulation techniques have been widely used for the design and optimization of multi-component *** capability and reliability of large-scale atomic simulations essentially rely on the quality of interatomic potentials that describe the interactions between *** work provides a comprehensive summary of the latest advances in atomic simulation techniques for multi-component *** focus is on interatomic potentials,including both conventional empirical potentials and newly developed machine learning potentials(MLPs).The fitting processes for different types of interatomic potentials applied to multi-component alloys are also ***,the challenges and future perspectives in developing MLPs are thoroughly ***,this review provides a valuable resource for researchers interested in developing optimized multicomponent alloys using atomic simulation techniques.

关键词： Multi-component alloys Atomic simulation Empirical potentials Machine learning potentials

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Mechanical and shape-memory properties of TPMS with hybrid configurations and materials

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International Journal of Smart and Nano Materials 2024年第4期15卷 786-810页

作者： Tianzhen Liu Wei Zhao Yongtao Yao Cheng Lin Hanxing Zhao Jianguo Cai Key Laboratory of C&PC Structures of Ministry of Education National Prestress Engineering Research CenterSoutheast UniversityNanjingChina Department of Astronautical Science and Mechanics Harbin Institute of TechnologyHarbinChina National Key Laboratory of Science and Technology on Advanced Composites in Special Environments Harbin Institute of TechnologyHarbinChina

Triply periodic minimal surface(TPMS)structures with excellent properties of stable energy absorption,light weight,and high specific strength could potentially spark immense interest for novel and programmable functions by combining smart materials,*** memory polymers(SMPs).This work proposes TPMS lattices with hybrid configurations and materials that are composed of viscoelastic and shape-memory materials with the aim to bring temperature-dependent mechanical properties and additional dissipation *** configurations and diverse materials of polylactic acid(PLA),fiber-reinforced PLA,and polydimethylsiloxane(PDMS)are induced,generating five types of TPMS lattices,including(Schoen’s I-WP)IWP uniform lattice,IWP lattice with density gradient,hybrid configurations,hybrid materials,and filled PDMS,which are fabricated by 3D *** fracture morphologies and the distribution of carbon fibers are demonstrated via scanning electron microscopy with a focus on the influence of carbon fiber on shape-memory and mechanical *** recovery tests are conducted,which proves good shape memory properties and reusable capability of TPMS *** combined methods of experiments and numerical simulation are adopted to evaluate mechanical properties,which presents multi-stage energy absorption ability and tunable vibration isolation performances associated with temperature and hybridization *** work can promote extensive research and provide substantial opportunities for TPMS lattices in the development of functional applications.

关键词： Triply periodic minimal surface shape memory property hybridization multi-stage energy absorption

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An Evaluation of Conditional Random Fields in Predicting Out-of-Home Activities 9

An Evaluation of Conditional Random Fields in Predicting Out...

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9th IEEE International Smart Cities Conference, ISC2 2023

作者： Tran, Yen Hashimoto, Naohisa Ando, Takafumi Sato, Toshihisa Miura, Takahiro National Institute of Advanced Industrial Science & Technology Digital Architecture Research Center Tsukuba Ibaraki Japan National Institute of Advanced Industrial Science & Technology Human-Centered Mobility Research Center Tsukuba Ibaraki Japan

ISBN: (纸本)9798350397758

In urban planning, information of travel-activity demands can be used to optimize mobility services and land use patterns. To support this practice, this study evaluated the performance of Conditional Random Fields (CRFs) in predicting out-of-home activities. The performance of CRFs was also compared with those of Naive Bayes classifier, Logistic classifier, and Hidden Markov Model classifier. Data of 13,000 respondents in a survey in Japan were used for evaluations. Using the weekday dataset, the CRFs Model 3 yielded the highest F1 score of 52.91% and Accuracy of 59.91% in the second test time, and on average of five test times its performance by two criteria were 23.1% and 13.05% higher than the second-best classifiers. Using the weekend dataset with higher class-imbalance level, all classifiers performed quite similarly. Further, the performance of CRFs decreased as the sequence length increased. Overall, CRFs can be a good predictor for out-of-home activities but this should be taken with noting that its performance may vary greatly depending on various factors, including the number of response-specific variables, the activity sequence lengths, and the imbalance level of activity types. © 2023 IEEE.

关键词： Hidden Markov models

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Er-modified MnO_(x) for selective catalytic reduction of NO_(x) with NH_(3) at low temperature:Promoting effect of erbium on catalytic performance

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Journal of Rare Earths 2023年第6期41卷 917-925,I0004页

作者： Zhilin Fang Shuwen Zhang Aiyong Wang Yanglong Guo Yun Guo Li Wang Wangcheng Zhan Key Laboratory for Advanced Materials Research Institute of Industrial CatalysisSchool of Chemistry and Molecular EngineeringEast China University of Science and TechnologyShanghai 200237China International Joint Laboratory of Catalytic Chemistry Department of ChemistryResearch Center of Nano Science and TechnologyCollege of SciencesShanghai UniversityShanghai 200444China

Various Er modified MnO_(x) catalysts were synthesized using co-precipitation approach and tested in the selective catalytic reduction of NO_(x) by ammonia(NH_(3)-SCR).Catalysts were analyzed with various characterization techniques,and it is found that the doping of Er can enormously enhance the catalytic performance of MnO_(x)***_(0.1)demonstrates advantageous catalytic performance in the NH_(3)-SCR reaction owing to rich surface acidic sites,high surface content of Mn^(4+),superior redox capacity,and enhanced surface-adsorbed *** diffuse reflectance infrared Fourier transform spectroscopy(DRIFTs)analysis,it is suggested that the MnEr0.1catalyst follows mainly Eley-Rideal mechanism while MnO_(x) is dominated by Langmuir-Hinshelwood mechanism.

关键词： Mn-based catalyst Selective catalytic reduction Rare earths Co-precipitation

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Energy transfer and thermal transport for unsteady fractional viscous fluid under Fourier and statistical analysis

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Propulsion and Power research 2025年第1期14卷 160-172页

作者： Ibrahim Mahariq Kashif Ali Abro Ambreen Siyal GUST Engineering and Applied Innovation Research Center(GEAR) Gulf University for Science and TechnologyMishrefKuwait Department of Mathematics Saveetha School of EngineeringSaveetha Institute of Medical and Technical SciencesSaveetha UniversityChennai 602105Tamil NaduIndia University College Korea UniversitySeoul 02481South Korea Department of Medical Research China Medical University HospitalChina Medical UniversityTaichungTaiwanChina Applied Science Research Center Applied Science Private UniversityAmmanJordan Department of Basic Sciences and Related Studies Mehran University of Engineering and TechnologyJamshoroPakistan

An energy transference from unsteady flow of the incompressible viscous fluid is proposed with radiative heat *** order to develop an efficient mathematical model,Rosseland estimation and Boussinesq approximation have been *** efficient mathematical model for energy transfer from unsteady flow of viscous fluid is established by means of newly presented fractional differential *** fractional differential operator has the capability to describe memory for energy transfer and hereditary properties based on its kernel for minimization or maximization of thermal performance within thermophysical *** developed model for unsteady flow of viscous fluid is investigated for velocity,concentration and temperature via Fourier and statistical *** analytical results have been simulated for the rheological parameters and statistical results are depicted for different types of graphs for knowing identical and proportional quantity of energy transference.

关键词： Thermalized energy distribution Statistical observation of thermal analysis Integral transforms and fractional approaches Rheology with parametric characteristics

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Enhanced hydrogen storage properties of MgH_(2) with the co-addition of LiBH_(4) and YNi_(5) alloy

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Journal of Materials science & technology 2024年第11期178卷 90-99页

作者： Shaoyang Shen Wenfang Liao Zhijie Cao Jiangwen Liu Hui Wang Liuzhang Ouyang Guangdong Engineering Research Center for Advanced Energy Storage Materials School of Materials Science and EngineeringSouth China University of TechnologyGuangzhou 510641China New Energy Materials Laboratory School of PhysicsNingxia UniversityYinchuan 750021China

MgH_(2),as one of the typical solid-state hydrogen storage materials,has attracted extensive ***,the slow kinetics and poor cycle stability limit its *** this work,LiBH_(4) and YNi_(5) alloy were co-added as additives to MgH_(2) via ball milling,thereby realizing an excellent dehydrogenation per-formance and good cycle stability at 300 ℃.The MgH_(2)-0.04LiBH_(4)-0.01YNi_(5) composite can release 7 wt.%of hydrogen in around 10 min at 300 ℃ and still have a reversible hydrogen storage capacity of 6.42 wt.%after 110 cycles,with a capacity retention rate as high as 90.3%based on the second dehydrogenation *** FTIR results show that LiBH_(4) can reversibly absorb and desorb hydrogen throughout the hydrogen ab/desorption process,which contributes a portion of the reversible hydrogen storage capacity to the MgH_(2)-0.04LiBH_(4)-0.01YNi_(5) *** to the small amount of LiBH_(4) and YNi_(5),the dehydro-genation activation energy of MgH_(2) did not decrease significantly,nor did the dehydrogenation enthalpy(△H)***,the MgNi3B2 and in-situ formed YH3 during the hydrogen absorption/desorption cycles is not only beneficial to the improvement of the kinetics performance for MgH_(2) but also improves its cycle *** work provides a straightforward method for developing high reversible hydrogen capacity on Mg-based hydrogen storage materials with moderate kinetic performance.

关键词： Hydrogen storage Magnesium hydride Lithium borohydride YNi5 alloy High reversible capacity

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