[Case Study] Li Ion Diffusion Energy on Graphite Anode

basic information

【Tools】 ■ Quantum Mechanics Simulation Tool ■ Classical Simulation Tool ■ Mesoscale Simulation Tool ■ Statistical Tool ■ Analysis/Crystallization Tool 【Examples】 ・Crystal Growth ・Behavior of Atoms on Crystal Surfaces ・Crystal Analysis ・Calculation of Physical Properties ・Sputtering Simulation ・Improvement of Lubricant Performance ・Catalysts ・Tribochemical (Lubrication) Reactions 　　　etc. 【Product Features】 ■ Compatible with various types of materials ■ All operations, including crystal structure creation, calculation condition settings, and display of calculation results, can be performed on a single GUI screen *For more details, please feel free to contact us. Wavefront Inc. Sales Department MAIL: sales@wavefront.co.jp URL: http://www.wavefront.co.jp/

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Applications/Examples of results

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Detailed information

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  Materials Studio provides a graphical user environment called Materials Studio Visualizer, which can be used to create, manipulate, and display models of molecules, crystals, surfaces, polymers, and mesoscale structures.

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  Multiscale Simulation of Materials 'Materials Studio' is a comprehensive modeling/simulation platform equipped with: - Quantum mechanics (Density Functional Theory) - Classical mechanics (Molecular Dynamics Calculations) - Mesoscale (Dissipative Particle Dynamics Calculations, etc.) along with statistical, analytical, and crystallization tools.

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  By profiling the diffusion energy of ions within the holy graphite, we are conducting discussions on the effects of the holy structure using Materials Studio.

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  We are using the CASTEP module in 'Materials Studio', which can handle a wide range of computational targets in quantum mechanical calculations. - We performed profiling on graphene IGA, which has not undergone holy structure processing, and graphene HGA, which has undergone holy structure processing. - By conducting profiling based on whether the structures are IGA or HGA, or whether the ion movement occurs in the same plane or not, we are analyzing the effects of holy structure processing.

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  - We showed the migration pathway of Li ions at the anode and the energy plot along the reaction coordinate. - A characteristic of the profile is that whether the migration of Li ions is in the same plane or not, applying a holy structure treatment reduces the energy barrier of the diffusion pathway. - It is suggested that Li ions diffuse much more easily across the holes of HGA than IGA, which may facilitate the charge and discharge process of lithium-ion batteries.

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  You can confirm the effects associated with the improvement treatment of the graphite anode.