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首页> 外文会议>Battery engineering symposium 2019 >Understanding Interfacial Resistance in Batteries by Atomic-Scale Modeling
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Understanding Interfacial Resistance in Batteries by Atomic-Scale Modeling

机译：通过原子尺度模型了解电池的界面电阻

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摘要

Understanding the properties of interfaces between electrodes and electrolytes in battery cells upon charging and discharging is essential to build batteries with high performance and long lifetimes. Atomic-scale modeling is complementary to experimental spectroscopic techniques such as XPS, IR/Raman, NMR, and impedance measurements. This empowers researchers and engineers to rapidly and cost-effectively explore mechanisms and properties of the interfaces with an even higher resolution. Calculations at the atomic-scale provide insight into the electrochemical phases and compounds that are formed at interfaces in redox reactions of electrolytes with electrodes. We show how atomic-scale simulations are used to predict the interfacial resistance based on accurate calculations of redox potentials, mechanical properties (brittleness, ductility, and hardness), and ion conductivities. All calculations are performed with the software environment MedeA? [1,2] which integrates the best simulation approaches with comprehensive databases, efficient computing and analysis tools, and utilities to convert results from simulations into innovative material formulations.
机译：了解电池在充电和放电时电极与电解质之间的界面特性对于构建高性能，长寿命的电池至关重要。原子尺度建模是对实验光谱技术（例如XPS，IR /拉曼，NMR和阻抗测量）的补充。这使研究人员和工程师能够以更高的分辨率快速且经济高效地探索接口的机制和属性。原子级的计算可洞悉电解质相与电极的氧化还原反应中界面处形成的电化学相和化合物。我们将展示如何使用原子级模拟基于氧化还原电势，机械性能（脆性，延展性和硬度）和离子电导率的精确计算来预测界面电阻。所有计算均使用软件环境MedeA？执行。 [1,2]将最佳的模拟方法与全面的数据库，高效的计算和分析工具以及实用程序集成在一起，可将模拟结果转换为创新的材料配方。

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  • 会议地点 Strasbourg(FR)
  • 作者

    Rene Windiks; Brian Dron;

  • 作者单位

    Materials Design s.a.r.l., 42, Avenue Verdier, Montrouge, F-92120 France;

    Materials Design s.a.r.l., 42, Avenue Verdier, Montrouge, F-92120 France;

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