对的结构性可变性和可加工性的剂影响的第一原则评估Li7La3Zr2O12
1Laboratory for Energy Applications for the Future (LEAF), Materials Science Division, Lawrence Livermore National Laboratory, Livermore, California 94551-0808, USA. aniruddha.dive@wsu.edu.
Physical chemistry chemical physics : PCCP
|July 19, 2023
概括
氧化 (LLZO) 陶电解质的兴奋剂提高了它们对固态电池的可加工性. 兴奋剂对晶格变形性产生了最显著的积极影响,使得低温制造成为可能.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 计算材料科学科学 计算材料科学
背景情况:
- 中氧化 (LLZO) 是固态电池的有前途的陶固体电解质.
- 目前的LLZO加工需要高温,导致能源成本和阴极降解.
- 兴奋剂可以通过提高可变形性和破坏格子完整性来提高LLZO可加工性.
研究的目的:
- 使用第一原则模拟系统地调查兴奋剂对LLZO处理能力的影响.
- 量化剂标识和度对LLZO结构变形性的影响.
- 为了确定潜在的兴奋剂,使LLZO电解质的低温处理成为可能.
主要方法:
- 利用第一原则模拟来计算LLZO的静态和动态指标.
- 量化LLZO结构变形性作为可加工性的代理.
- 在不同度的Li,La和Zr位点上模拟使用Al,Ba和Ta的兴奋剂.
主要成果:
- 兴奋剂通常会提高LLZO晶格的变形性,从而促进低温加工.
- 观察到对兴奋剂类型和度的显著敏感性.
- 在Li部位的 (Al) 兴奋剂证明了在多个计算特征中对可变性产生最明显的积极影响.
结论:
- 第一原则模拟可以有效地预测兴奋剂对陶电解质可加工性的影响.
- 胺是改善LLZO可加工性的有希望的策略,可能使其更容易融入固态电池.
- 开发的计算描述器可以指导新陶电解质组合物的选,以提高可加工性.
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