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粒度边界无形化作为一种策略,以减轻固态电池中树状石的生长

Yiwei You¹, Dexin Zhang¹, Zhifeng Wu¹

¹Department of Physics, Xiamen University, Xiamen, 361005, China.

Nature communications

|May 19, 2025

概括

固态金属电池中的颗粒边界缺陷会导致树突. 这些边界的可控无形化通过抑制聚合,提高了电池的安全性和循环性.

科学领域:

材料科学材料科学材料科学
电化学电化学电化学
计算化学的计算化学

背景情况:

固态金属电池 (SSLMB) 提供高能量密度,但与石榴石型Li7La3Zr2O12 (LLZO) 电解质面临挑战.
在LLZO电解质中的颗粒边界缺陷有助于再分配和树形成,导致性能降低和安全危险.

研究的目的:

通过使用先进的模拟技术,研究LLZO电解质中在粒度边界上的行为.
了解谷物边界结构如何影响树形成和界面稳定性.
探索谷物边界无形化作为提高SSLMB性能和安全性的策略.

主要方法:

机器学习潜力和分子动力学模拟被用来建模离子运输和在谷物边界积累.
分析能量的最小化,空腔分数和局部度对分布的影响.
模拟了受控的粒度边界无形化,以评估其对界面特性的影响.

主要成果:

在谷物边界的积累或耗尽是由能量最小化驱动的,受到空虚分数和局部度的影响.
谷物边界的裂纹状空隙促进了突起和树突形成,增加了短路风险.
选择性颗粒边界无形化,虽然稍微降低了离子导电性,但改善了界面电子和机械性能,抑制了聚合.

结论:

谷物边界结构对LLZO电解质中的再分配动力学和树形成机制具有关键性.
目标粒度边界无形化是一种可行的策略,用于设计强大的固态电解质微结构.
这种方法通过减轻固态金属电池的接口问题来提高电池的循环性和安全性.

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