Effect of Strain on the Ionic Conductivity of Solid Electrolytes in All-Solid-State Batteries

应变对全固态电池中固体电解质离子电导率的影响

• 批准号: 383045781
• 负责人: Dr. Payam Kaghazchi
• 金额: --
• 依托单位: IEK-1: Werkstoffsynthese und Herstellungsverfahren
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2017
• 资助国家: 德国
• 起止时间: 2016-12-31 至 2018-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/383045781?language=en
• 关键词: Effect; Strain; Ionic; Conductivity; Solid

Cubic-Li7La3Zr2O12 (c-LLZO) and Li10GeP2S12 (LGPS) are promising solid electrolyte materials for Li-ion batteries (LIB). However, for real application the ionic conductivity of these electrolytes at room temperature still needs to be improved. Manipulation of lattice strain is a new strategy to control the ionic conductivity of solid electrolyte materials. In this project, we will study the influence of strain on the mechanism and conductivity of Li transport in c-LLZO and LGPS using DFT-based thermodynamics of defects and ab initio molecular dynamics. On the fundamental side, our goal is to investigate a computationally efficient and accurate theoretical approach (named “elastic dipole tensor” approach) to predict the formation energy (concentration of carriers), migration barrier (mobility of carriers), and conductivity of ion carriers in solid electrolytes for any given external strain. The validity of this approach for complex materials such as solid c-LLZO and LGPS electrolytes will be examined. The results of this work can be an important step toward understanding the effect of strain on the rate capability of all-solid-state batteries.

立方相Li7La3Zr2O12(c-LLZO)和Li10GeP2S12(LGPS)是很有前途的锂离子电池固体电解质材料。然而，对于实际应用，这些电解质在室温下的离子导电性仍然需要提高。控制晶格应变是控制固体电解质材料离子电导率的一种新策略。在这个项目中，我们将利用基于密度泛函理论的缺陷热力学和从头算分子动力学来研究应变对c-LLZO和LGPS中Li输运机制和导电性的影响。在基本方面，我们的目标是研究一种计算高效和准确的理论方法(称为弹性偶极张量方法)，以预测在任何给定的外部应变下，离子载体在固体电解质中的形成能(载流子浓度)、迁移势垒(载流子迁移率)和导电性。对于固体c-LLZO和LGPS电解质等复杂材料，这种方法的有效性将得到检验。这项工作的结果可能是理解应变对全固态电池倍率能力的影响的重要一步。

项目成果

Size induced structural changes in maricite-NaFePO4: an in-depth study by experiment and simulations.

马云石-NaFePO4 尺寸引起的结构变化：通过实验和模拟进行的深入研究

• DOI: 10.1039/c9cp03838h
• 发表时间: 2019
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: M. Sharma;P. Kaghazchi;Sevi Murugavel
• 通讯作者: Sevi Murugavel

Defect chemistry in cubic Li6.25Al0.25La3Zr2O12 solid electrolyte: A density functional theory study

立方 Li6 25Al0 25La3Zr2O12 固体电解质的缺陷化学：密度泛函理论研究

• DOI: 10.1016/j.ssi.2019.04.023
• 发表时间: 2019
• 期刊: Solid State Ionics
• 影响因子: 3.2
• 作者: A. Moradabadi;P. Kaghazchi
• 通讯作者: P. Kaghazchi

Effect of lattice and dopant–induced strain on the conductivity of solid electrolytes: application of the elastic dipole method

• DOI: 10.1016/j.mtla.2020.100607
• 发表时间: 2020-03
• 期刊: Materialia
• 影响因子: 3.4
• 作者: Ashkan Moradabadi;P. Kaghazchi

Polaron transport mechanism in maricite NaFePO4: A combined experimental and simulation study

海云石 NaFePO4 中的极化子输运机制：实验与模拟相结合的研究

• DOI: 10.1016/j.jpowsour.2020.228348
• 发表时间: 2020
• 期刊: Journal of Power Sources
• 影响因子: 9.2
• 作者: M. Sharma;Sevi Murugavel;P. Kaghazchi
• 通讯作者: P. Kaghazchi