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Physics towards next generation Li secondary batteries materials:A short review from computational materials design perspective

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Science China(Physics,Mechanics & Astronomy) 2013年第12期56卷 2278-2292页

作者： OUYANG ChuYing CHEN LiQuan Beijing National Laboratory for Condensed Matter Physics Laboratory for Solid State IonicsInstitute of PhysicsChinese Academy of Sciences

The physics that associated with the performance of lithium secondary batteries(LSB)are *** key physical problems in LSB include the electronic conduction mechanism,kinetics and thermodynamics of lithium ion migration,electrode/electrolyte surface/interface,structural(phase)and thermodynamics stability of the electrode materials,physics of intercalation and *** relationship between the physical/chemical nature of the LSB materials and the batteries performance is summarized and discussed.A general thread of computational materials design for LSB materials is emphasized concerning all the discussed physics *** order to fasten the progress of the new materials discovery and design for the next generation LSB,the materials Genome Initiative(MGI)for LSB materials is a promising strategy and the related requirements are highlighted.

关键词： lithium secondary batteries physics problems computational materials design materials genome initiative

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computational screening and design of nanoporous membranes for efficient carbon isotope separation

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Green Energy & Environment 2020年第3期5卷 364-373页

作者： Jingqi Wang Musen Zhou Diannan Lu Weiyang Fei Jianzhong Wu Department of Chemical Engineering Tsinghua UniversityBeijing100084China Department of Chemical and Environmental Engineering University of CaliforniaRiversideCA92521United States

Stable isotopes have been routinely used in chemical sciences,medical treatment and agricultural *** technologies to produce high-purity isotopes entail lengthy separation processes that often suffer from low selectivity and poor energy *** advances in nanoporous materials open up new opportunities for more efficient isotope enrichment and separation as the pore size and local chemical environment of such materials can be engineered with atomic *** this work,we demonstrate the unique capability of nanoporous membranes for the separation of stable carbon isotopes by computational screening a materials database consisting of 12,478 computation-ready,experimental metal-organic frameworks(MOFs).Nanoporous materials with the highest selectivity and membrane performance scores have been identified for separation of^(12)CH_4/^(13)CH_4 at the ambient condition(300 K).Analyzing the structural features and metal sites of the promising MOF candidates offers useful insights into membrane design to further improve the *** upper limit of the efficiency has been identified for the separation of^(12)CH_4/^(13)CH_4 with the existing MOFs and those variations by replacement of the metal sites.

关键词： Metal-organic frameworks Isotope separation computational materials design Thermodynamics

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Atomic simulations of packing patterns and thermal behavior in Ti clusters

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Progress in Natural Science:materials International 2019年第2期29卷 237-243页

作者： Lin Zhang Department of materials Physics and Chemistry School of Materials Science and Engineering Northeastern University Key Laboratory for Anisotropy and Texture of materials (Ministry of Education) Northeastern University

Atomic simulations using an embedded atom method(EAM) potential were performed to study changes of packing patterns in titanium clusters containing tens to thousands of atoms. The findings revealed that the changes came from the movements and rearrangements of surface atoms in a large temperature range, and they were strongly dependent on cluster size and elevated temperatures. Small size clusters with icosahedron(Ih)configurations of geometric shell closures were preferred. As the cluster size increased, most of the atoms in these clusters could hold their HCP packing patterns. With the increasing temperature, the coexistence of different packing patterns including HCP, BCC, and Ih occurred. At a high temperature, the disorderly packing quickly extended into the entire region of a large size cluster. The calculations of specific heat were compared with Dulong-Petit law. The simulations provide the possibility to straddle structural transformations and determine critical size suitable for classical theory under certain thermal conditions.

关键词： computational materials design Particle Phase transition Surface

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