及其合金的基本热力学,动力学和机械性能
Sesha Sai Behara1, Jeremiah Thomas1, Anton Van der Ven1
1Materials Department, University of California Santa Barbara, Santa Barbara, California 93106, United States.
Chemistry of materials : a publication of the American Chemical Society
|August 19, 2024
概括
合金提高了固态电池中均的和剥离. 第一个原则的计算揭示了具有低迁移障碍和高流动性的特定合金,这对电池性能至关重要.
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:
- 金属阳极对于高能量密度电池至关重要.
- 金属的均涂层和剥离对于电池的安全性和寿命至关重要.
- 全固态电池比液体电解质电池具有潜在的安全优势.
研究的目的:
- 研究和各种金属 (Li-M) 合金的热力学,动力学和机械性能.
- 预测Li-M合金对于促进固态电池中统一的涂层和剥离的适用性.
- 为了确定能够促进高离子流动性的合金组合物.
主要方法:
- 使用第一原则计算来模拟和预测材料特性.
- 分析了热力学,动力学 (扩散障碍,空隙度) 和机械性能.
- 分析的重点是纯和Li-M合金 (M=Mg,Ag,Zn,Al,Ga,In,Sn,Sb,Bi).分析的重点是纯和Li-M合金 (M=Mg,Ag,Zn,Al,Ga,In,Sn,Sb,Bi).
主要成果:
- 大多数Li-M合金形成金属间化合物,可以快速扩散,与Li-Mg固体溶液不同.
- 预测在纯和Li-M间金属中,扩散的低迁移障碍.
- 某些化合物 (LiAl,LiGa,Li3Sb,Li3Bi) 在更高的电压范围内表现出结构空缺和异常高的流动性.
结论:
- 合金是改善固态电池中金属阳极性能的一个有希望的策略.
- 特定的金属间化合物显示出高离子导电性的潜力,这是由于低的扩散障碍和可用的空缺.
- 通过第一原则计算了解合金特性是设计先进电池材料的关键.
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