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Microstructural impacts on ionic conductivity of oxide solid electrolytes from a combined atomistic-mesoscale approach

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npj Computational Materials 2021年第1期7卷 1959-1973页

作者： Tae Wook Heo Andrew Grieder Bo Wang Marissa Wood Tim Hsu Sneha A.Akhade Liwen F.Wan Long-Qing Chen Nicole Adelstein Brandon C.Wood Materials Science Division Lawrence Livermore National LaboratoryLivermoreCA 94550USA Department of Chemistry and Biochemistry San Francisco State UniversitySan FranciscoCA 94132USA Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity ParkPA 16802USA Center for Applied Scientific Computing Lawrence Livermore National LaboratoryLivermoreCA 94550USA

Although multiple oxide-based solid electrolyte materials with intrinsically high ionic conductivities have emerged,practical processing and synthesis routes introduce grain boundaries and other interfaces that can perturb primary conduction channels.To directly probe these effects,we demonstrate an efficient and general mesoscopic computational method capable of predicting effective ionic conductivity through a complex polycrystalline oxide-based solid electrolyte microstructure without relying on simplified equivalent circuit description.We parameterize the framework for Li_(7-x)La_(3)Zr_(2)0_(12)(LLZO)gamet solid electrolyte by combining synthetic microstructures from phase-field simulations with diffusivities from molecular dynamics simulations of ordered and disordered systems.Systematically designed simulations reveal an interdependence between atomistic and mesoscopic microstructural impacts on the effective ionic conductivity of polycrystalline LLZO,quantified by newly defined metrics that characterize the com plex ionic transport mechanism.Our results provide fundamental understanding of the physical origins of the reported variability in ionic conductivities based on an extensive analysis of literature data,while simultaneously outlining practical design guidance for achieving desired ionic transport properties based on conditions for which sensitivity to microstructural features is highest.Additional implications of our results are discussed,including a possible connection between ion conduction behavior and dendrite formation.

关键词： microstructure solid conductivity

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Suppressed Thermal conductivity in Polycrystalline Gold Nanofilm:The Effect of Grain Boundary and Substrate

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Chinese Physics Letters 2021年第2期38卷 78-83页

作者：董岚吴祥水胡跃徐象繁鲍华 University of Michigan-Shanghai Jiao Tong University Joint Institute Shanghai Jiao Tong UniversityShanghai 200240China Center for Phononics and Thermal Energy Science China-EU Joint Center for NanophononicsSchool of Physics Science and EngineeringTongji University200092 Shanghai 200092China

We investigate the electrical conductivity and thermal conductivity of polycrystalline gold nanofilms,with thicknesses ranging from 40.5nm to 115.8 nm,and identify a thickness-dependent electrical conductivity,which can be explained via the Mayadas and Shatzkes(MS)theory.At the same time,a suppressed thermal conductivity is observed,as compared to that found in the bulk material,together with a weak thickness effect.We compare the thermal conductivity of suspended and supported gold films,finding that the supporting substrate can effectively suppress the in-plane thermal conductivity of the polycrystalline gold nanofilms.Our results indicate that grain boundary scattering and substrate scattering can affect electron and phonon transport in polycrystalline metallic systems.

关键词： conductivity polycrystalline scattering

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Improving the Thermal conductivity and Mechanical Properties of Twocomponent Room Temperature Vulcanized Silicone Rubber by Filling with Hydrophobically Modified SiO_2-Graphene Nanohybrids

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Chinese Journal of Polymer Science 2019年第2期37卷 189-196页

作者： Bo Yang Shuang-Hong Zhang Yi-Feng Zou Wen-Shi Ma Guo-Jia Huang Mao-Dong Li Guangzhou Special Pressure Equipment Inspection and Research Institute School of Materials Science and Technology South China University of Technology

The SiO_2 nanoparticles were coated on the surface of graphene oxide(GO) by sol-gel method to get the SiO_2-G compound.The SiO_2-G was restored and oleophylically modified to prepare hydrophobic modified SiO_2-G(HM-SiO_2-G) which was subsequently added to silicone rubber matrix to prepare two-component room temperature vulcanized(RTV-2) thermal conductive silicone rubber. The morphology, chemical structure and dispersity of the modified graphene were characterized with SEM, FTIR, Raman, and XPS methods.In addition, the heat-resistance behavior, mechanical properties, thermal conductivity, and electrical conductivity of the RTV-2 silicone rubber were also studied systematically. The results showed that the SiO_2 nanoparticles were coated on graphene oxide successfully, and HM-SiO_2-G was uniformly dispersed in RTV-2 silicone rubber. The addition of HM-SiO_2-G could effectively improve the thermal stability, mechanical properties and thermal conductivity of RTV-2 silicone rubber and had no great influence on the electrical insulation performance.

关键词： Graphene Modification Two components Room temperature vulcanized silicone rubber Thermal conductivity

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High porosity and low thermal conductivity high entropy(Zr0.2Hf0.2Ti0.2Nb0.2Ta0.2C

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Journal of Materials Science & Technology 2019年第8期35卷 1700-1705页

作者： Heng Chen Huimin Xiang Fu-Zhi Dai Jiachen Liu Yiming Lei Jie Zhang Yanchun Zhou Science and Technology on Advanced Functional Composite Laboratory Aerospace Research Institute of Materials & Processing Technology Beijing 100076 China Key Laboratory of Advanced Ceramics and Machining Technology of Ministry of Education School of Materials Science and Engineering Tianjin University Tianjin 300072 China Shenyang National Laboratory for Materials Science Institute of Metal Research Chinese Academy of Sciences Shenyang 110016 China

Porous ultra-high temperature ceramics(UHTCs)are promising for ultrahigh-temperature thermal insulation applications.However,the main limitations for their applications are the high thermal conductivity and densification of porous structure at high temperatures.In order to overcome these obstacles,herein,porous high entropy(Zr(0.2)Hf(0.2)Ti(0.2)Nb(0.2)Ta(0.2))C was prepared by a simple method combing in-situ reaction and partial sintering.Porous high entropy(Zr(0.2)Hf(0.2)Ti(0.2)Nb(0.2)Ta(0.2))C possesses homogeneous microstructure with grain size in the range of 100–500 nm and pore size in the range of 0.2–1μm,which exhibits high porosity of 80.99%,high compressive strength of 3.45 MPa,low room temperature thermal conductivity of 0.39 W·m^-1K^-1,low thermal diffusivity of 0.74 mm^2·s^-1and good high temperature stability.The combination of these properties renders porous high entropy(Zr(0.2)Hf(0.2)Ti(0.2)Nb(0.2)Ta(0.2))Cpromising as light-weight ultrahigh temperature thermal insulation materials.

关键词： Ultrahigh temperature ceramics (UHTCs) High entropy ceramics (Zr(0.2)Hf(0.2)Ti(0.2)Nb(0.2)Ta(0.2))C Thermal conductivity Porosity

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Tailoring electrical conductivity of two dimensional nanomaterials using plasma for edge electronics: A mini review

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Frontiers of Chemical Science and Engineering 2019年第3期13卷 427-443页

作者： Aswathy Vasudevan Vasyl Shvalya Aleksander Zidansek Uros Cvelbar Jozef Stefan Institute 1000 LjubljanaSlovenia Jozef Stefan International Postgraduate School 1000 LjubljanaSlovenia Faculty of Natural Sciences and Mathematics University of Maribor2000 MariborSlovenia

Since graphene has been discovered, twodimensional nanomaterials have attracted attention due to their promising tunable electronic properties. The possibility of tailoring electrical conductivity at the atomic level allows creating new prospective 2D structures for energy harvesting and sensing-related applications. In this respect, one of the most successful way to manipulate the physical properties of the aforementioned materials is related to the surface modification techniques employing plasma. Moreover, plasma-gaseous chemical treatment can provide a controlled change in the bandgap, increase sensitivity and significantly improve the structural stability of material to the environment as well. This review deals with recent advances in the modification of 2D carbon nanostructures for novel ‘edge’ electronics using plasma technology and processes.

关键词： graphene edge electronics 2D nanomaterials plasma electrical conductivity

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Accelerated design and discovery of perovskites with high conductivity for energy applications through machine learning

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npj Computational Materials 2021年第1期7卷 797-808页

作者： Pikee Priya N.R.Aluru Department of Mechanical Science and Engineering University of Illinois at Urbana-ChampaignUrbanaILUSA Beckman Institute for Advanced Science and Technology University of Illinois at Urbana-ChampaignUrbanaILUSA

We use machine learning tools for the design and discovery of ABO3-type perovskite oxides for various energy applications,using over 7000 data points from the literature.We demonstrate a robust learning framework for efficient and accurate prediction of total conductivity of perovskites and their classification based on the type of charge carrier at different conditions of temperature and environment.After evaluating a set of>100 features,we identify average ionic radius,minimum electronegativity,minimum atomic mass,minimum formation energy of oxides for all B-site,and B-site dopant ions of the perovskite as the crucial and relevant predictors for determining conductivity and the type of charge carriers.The models are validated by predicting the conductivity of compounds absent in the training set.We screen 1793 undoped and 95,832 A-site and B-site doped perovskites to report the perovskites with high conductivities,which can be used for different energy applications,depending on the type of the charge carriers.

关键词： perovskite conductivity energy

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Influence of t-ZrO_2 addition on mechanical property and electrical conductivity of YSZ electrolyte

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Rare Metals 2006年第Z1期25卷 378-383页

作者： LU Zhixin YU Yanwen GUO Ruisong LI Hailong GUO Qian School of Metallurgy and Zoology Engineering University of Science and Technology Beijing Beijing 100083 China Baosteel Iron & Steel Co. Ltd. Shanghai 200941 China Key Laboratory of Advanced Ceramics and Machining Technology of Ministry of Education Tianjin University Tianjin 300072 China Baosteel Iron & Steel Co. Ltd. Shanghai 200941 China Key Laboratory of Advanced Ceramics and Machining Technology of Ministry of Education Tianjin University Tianjin 300072 China Key Laboratory of Advanced Ceramics and Machining Technology of Ministry of Education Tianjin University Tianjin 300072 China Key Laboratory of Advanced Ceramics and Machining Technology of Ministry of Education Tianjin University Tianjin 300072 China

8YSZ material that has high electrical conductivity is widely used as electrolytes for solid oxide fuel cells (SOFCs). But its low strength and low fracture toughness hampered the development of SOFCs. In order to find a best method to improve the capability of YSZ electrolyte, the effects of 3Y-TZP additive on the density, strength, conductivity and microstructure were studied by means of X-ray diffraction and Vicker′s hardness apparatus. The strength and conductivity of YSZ electrolyte doped with different amounts of 3Y-TZP were determined. It is shown that the samples sintered at 1450 ℃ for 2 h are the best in properties. When 3Y-TZP powders are added to the YSZ system, the results demonstrate that strength of the electrolyte increases remarkably, and the fracture toughness is improved. The electrical conductivity is lowered only slightly. The results display that the flexural strength and the fracture toughness of ceramics with 30wt.% TZP reach 300 MPa and 3.7 MPa·m1/2, respectively, and the conductivity at 1000 ℃ reaches 0.11 S·cm-1.

关键词： YSZ Y-TZP mechanical property electrical conductivity

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Review of high thermal conductivity polymer dielectrics for electrical insulation

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High Voltage 2016年第1期1卷 34-42页

作者： Meng Xiao Bo Xue Du School of Electrical Engineering and Automation Tianjin UniversityTianjin 300072People’s Republic of China Economic and Technical Research Laboratory Jinan Power-supply CompanyJinan 250012ShandongPeople’s Republic of China

Traditional insulation material is thermally insulating and has a low thermal conductivity.The miniaturisation and higher power of electrical devices would generate lots of heat,which have created new challenges to safe and stable operation of the grid.The development of insulating materials with high thermal conductivity provides a new method to solve these problems.The improvement of thermal conductivity would increase the ability to conduct heat and greatly reduce the operating temperature of the electrical equipment,which could reduce the equipment size and extend service life.On the other hand,inorganic thermally conductive particles and the improved thermal conductivity may have great effect on thermal breakdown.In this study,the factors affecting the thermal conductivity of dielectric polymer composites were explored.Intrinsic thermal conductive polymer and particle-filled thermal conductive composites were discussed.Effect of thermal conductivity,shape,size,surface treatment of the particle and prepare process on thermal properties of the composites were illustrated.This study focused on the electrical and thermal properties of thermally conductive epoxy,polyimide and polyethylene composites.Tracking failure caused by thermal accumulation is a typical thermal breakdown phenomenon.The performance of the resistance to tracking failure was studied for these composites.The results showed that thermal conductive particles improved the resistance to tracking failure.Finally,application of thermally conductive epoxy in electrical equipment was discussed.

关键词： composites conductivity electrical

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A STUDY OF RBC AGGREGATION-SEDIMENTATION PHENOMENON WITH conductivity METHOD

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Science China Chemistry 1992年第8期35卷 950-958页

作者：文宗曜陶祖莱马维原徐家鸽赵玉衡王鸿儒 Department of Medical Physics Beijing Medical University Beijing 100083 PRC Institute of Mechanics Academia Sinica Beijing 100080 PRC Biophysics Department of Beijing Medical University Beijing 100083 PRC.

In this paper, we present a conductivity method for measuring the RBC (red blood cell)aggregation-sedimentation phenomenon and the theoretical analysis of this phenomenon. Atheory describing the RBC aggregation-sedimentation phenomenon with the conductivity meth-od is proposed and the formula of the I-t function which depicts the RBC aggregation-sedimentation process is given. We put forward the aggregation index and sedimentation fac-tot describing the RBC aggregation-sedimentation phenomenon for the first time.

关键词： RBC aggregation aggregation index conductivity method

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Modeling of thermal conductivity and density of alumina/silica in water hybrid nanocolloid by the application of Artificial Neural Networks

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Chinese Journal of Chemical Engineering 2019年第3期27卷 726-736页

作者： Sathishkumar Kannaiyan Chitra Boobalan Fedal Castro Nagarajan Srinivas Sivaraman Department of Chemical Engineering Sri Sivasubramaniya Nadar College of Engineering Department of Mechanical Engineering Aarupadai Veedu Institute of Technology

In this research work, the thermal conductivity and density of alumina/silica(Al_2O_3/SiO_2) in water hybrid nanofluids at different temperatures and volume concentrations have been modeled using the artificial neural networks(ANN). The nanocolloid involved in the study was synthesized by the two-step method and characterized by XRD, TEM, SEM–EDX and zeta potential analysis. The properties of the synthesized nanofluid were measured at various volume concentrations(0.05%, 0.1% and 0.2%) and temperatures(20 to 60 °C). Established on the observational data and ANN, the optimum neural structure was suggested for predicting the thermal conductivity and density of the hybrid nanofluid as a function of temperature and solid volume concentrations. The results indicate that a neural network with 2 hidden layers and 10 neurons have the lowest error and a highest fitting coefficient o thermal conductivity, whereas in the case of density, the structure with 1 hidden layer consisting of 4 neurons proved to be the optimal structure.

关键词： Thermal conductivity Modeling hybrid nanocolloids ANN thermal energy

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