[PDF] Computational Design Of Battery Materials eBook

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Page : 0 pages
File Size : 42,84 MB
Release : 2017
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Computer models are helping to accelerate the design and validation of next generation batteries and provide valuable insights not possible through experimental testing alone. Validated 3-D physics-based models exist for predicting electrochemical performance, thermal and mechanical response of cells and packs under normal and abuse scenarios. The talk describes present efforts to make the models better suited for engineering design, including improving their computation speed, developing faster processes for model parameter identification including under aging, and predicting the performance of a proposed electrode material recipe a priori using microstructure models.

Author : Yong Du
Publisher : Cambridge University Press
Page : 499 pages
File Size : 45,62 MB
Release : 2023-04-30
Category : Mathematics
ISBN : 1108494102

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Presenting the fundamentals, key multiscale methods, and case studies for computational design of engineering materials.

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Page : 0 pages
File Size : 39,81 MB
Release : 2003
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This report describes a computational Structure-Battery Design Tool (SBDT) developed at the Naval Research Laboratory for analyzing the mechanical and electrical performance of multifunctional structure-battery materials configured in prismatic beam geometries. SBDT is implemented in Excel spreadsheet form and is capable of analyzing composite designs with several cross-section geometries including circular-annular rectangular-annular, arbitrary-box, and multilayers. Instructions for using the SBDT and an overview of the calculations performed therein are included below.

Author : Christian Julien
Publisher : Springer Science & Business Media
Page : 577 pages
File Size : 12,56 MB
Release : 2013-11-27
Category : Science
ISBN : 146152704X

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The field of solid state ionics is multidisciplinary in nature. Chemists, physicists, electrochimists, and engineers all are involved in the research and development of materials, techniques, and theoretical approaches. This science is one of the great triumphs of the second part of the 20th century. For nearly a century, development of materials for solid-state ionic technology has been restricted. During the last two decades there have been remarkable advances: more materials were discovered, modem technologies were used for characterization and optimization of ionic conduction in solids, trial and error approaches were deserted for defined predictions. During the same period fundamental theories for ion conduction in solids appeared. The large explosion of solid-state ionic material science may be considered to be due to two other influences. The first aspect is related to economy and connected with energy production, storage, and utilization. There are basic problems in industrialized countries from the economical, environmental, political, and technological points of view. The possibility of storing a large amount of utilizable energy in a comparatively small volume would make a number of non-conventional intermittent energy sources of practical convenience and cost. The second aspect is related to huge increase in international relationships between researchers and exchanges of results make considerable progress between scientists; one find many institutes joined in common search programs such as the material science networks organized by EEC in the European countries.

Author : Eric Richard Fadel
Publisher :
Page : 114 pages
File Size : 28,4 MB
Release : 2020
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ISBN :

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The ongoing research to improve the performance of Lithium-ion batteries has required the study of increasingly complex physical and chemical phenomena. In this context, the use of computational tools to quantitatively assess these phenomena has proven crucial for advancing the Lithium-ion battery technology. However, recent areas of research, ranging from studying the di↵diffusion of Lithium ions across solid polymer or ionic salt electrolytes, to the calculation of the voltage curve and discharge rate for complex transition metal oxide electrodes, has pushed Lithium-ion battery research beyond the framework of common computational methods, compromising the accuracy of these tools. Thus, there is an increasing need to use more accurate computational tools, or develop new ones, that could still be used in practice to design battery materials. This project presents how more accurate methods can be used to compute voltage curves for Lithium-ion cathode materials, determine the voltage stability of organic electrolyte, or predict the conductivity of di↵different electrolyte materials. The motivation for the use of higher accuracy methods is emphasized for each application by showing the limitations of commonly used methods. In particular, the achieved accuracy enables an enhanced understanding of the specific, complex physical and chemical phenomena at the heart of Lithium-ion battery limitations, which is crucial to the design of better battery materials.

Author : Xingyu Guo
Publisher :
Page : 0 pages
File Size : 43,6 MB
Release : 2022
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The alkali-ion batteries are the key to unlock the bottleneck of the renewable energy storage and pave the way for a renewable-powered future. Battery technologies for grid-scale energy storage systems requires low costs, safety, high efficiency and high sustainability. In this dissertation, we present not only in-depth understandings of the electrode working mechanism but also develop novel cathode materials for alkali-ion batteries using first principles calculations. We divide the dissertation into four project-based parts. In the first project, we performed a comprehensive study of Prussian blue and its analogues (PBAs) cathodes in aqueous sodium-ion batteries. Using density functional theory calculations, we proposed a general rule of the phase transition that dry PBAs generally undergo a phase transition from a rhombohedral Na2PR(CN)6 (where P and R are transition metals) to a tetragonal/cubic PR(CN)6 during Na extraction, which is in line with experimental observations. Using a grand potential phase diagram construction, we show that existence of lattice water and Na co-intercalation contribute to both higher energy density and better cycling stability. We also identified four new PBA compositions {Na2CoMn(CN)6, Na2NiMn(CN)6, Na2CuMn(CN)6 and Na2ZnMn(CN)6--that show great promise as cathodes for aqueous rechargeable Na-ion batteries. In the second project, we developed design rules for aqueous sodium-ion battery cathodes through a comprehensive density functional theory study of the working potential and aqueous stability of known cathode materials. These design rules were applied in a high-throughput screening of Na-ion battery cathode materials for application in aqueous electrolytes. Five promising cathode materials--NASICON-Na3Fe2(PO4)3, Na2FePO4F, Na3FeCO3PO4, alluadite-Na2Fe3(PO4)3 and Na3MnCO3PO4, were identified as hitherto unexplored aqueous sodium-ion battery cathodes, with high voltage, good capacity, high stability in aqueous environments and facile Na-ion migration. These findings pave the way the practical cathode development for large-scale energy storage systems based on aqueous Na-ion battery chemistry. Then in the third project, we constructed a large database of aqueous Na-ion battery cathodes (Na-ion Aqueous Electrode Database, or NAED) based on the developed design rules in the second project. By screening and analyze the data in the database, we identified two promising candidates, NaMn2O4 and Na2(FeVO4)3 for synthesis and experimentation in aqueous sodium-ion batteries. The final project presents a comprehensive study of Li insertion mechanism in DRX-Li3V2O5 anode in Li-ion batteries. Using a combination of first-principles calculations, cluster expansion and machine learning methods, we show that during discharge, Li ions mainly intercalate into tetrahedral sites, while the majority of Li and V ions in octahedral sites remain stable. Furthermore, its fast-charging nature is attributed to the facile diffusivity of Li ions via a correlated "octahedral-tetrahedral-octahedral" Li diffusion.

Author : Amadou Belal Gueye
Publisher : Elsevier
Page : 715 pages
File Size : 43,85 MB
Release : 2024-06-28
Category : Technology & Engineering
ISBN : 0323914217

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Nanostructured Materials Engineering and Characterization for Battery Applications is designed to help solve fundamental and applied problems in the field of energy storage. Broken up into four separate sections, the book begins with a discussion of the fundamental electrochemical concepts in the field of energy storage. Other sections look at battery materials engineering such as cathodes, electrolytes, separators and anodes and review various battery characterization methods and their applications. The book concludes with a review of the practical considerations and applications of batteries.This will be a valuable reference source for university professors, researchers, undergraduate and postgraduate students, as well as scientists working primarily in the field of materials science, applied chemistry, applied physics and nanotechnology. Presents practical consideration for battery usage such as LCA, recycling and green batteries Covers battery characterization techniques including electrochemical methods, microscopy, spectroscopy and X-ray methods Explores battery models and computational materials design theories