短距离命令对Li-Mg合金中的扩散系数的作用
Sesha Sai Behara1, Anton Van der Ven1
1Materials Department, University of California Santa Barbara, Santa Barbara, California 93106, United States.
概括
-合金在固态电池中促进了统一的涂层. 这些合金中的化学短程秩序意外地阻碍了扩散,尽管个体原子交换障碍很低.
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
- 固态物理 固态物理
背景情况:
- - (Li-Mg) 合金对于在所有固态电池中均和剥离至关重要.
- -Mg合金在含量>0.3时形成BCC固体溶液,影响电池性能.
研究的目的:
- 研究Li-Mg合金中的扩散机制.
- 了解构成和化学短程顺序对和扩散的影响.
主要方法:
- 用空缺职位对原子交换的激活障碍的计算预测.
- 均衡空缺度的分析.平衡空缺度的分析.
- 标记物扩散系数的实验和动力蒙特卡洛模拟.
主要成果:
- 和交换与空缺位置的激活障碍很低,并且不依赖于组成.
- 平衡空位度较低,并与Mg含量保持不变.
- 与最初的预测相反,随着Mg含量增加,痕迹剂扩散系数显著下降.
结论:
- 化学短程顺序显著影响Li-Mg合金中的扩散.
- 由于短距离的顺序,相关的原子跳跃增加了扩散的有效激活屏障.
- 这一发现对于优化Li-Mg合金用于固态电池应用至关重要.
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