在多层Cahn-Hilliard模型中,用于石墨中间的脊柱分解和域粗化
Antoine Cordoba1,2, Marion Chandesris1, Mathis Plapp2
1Univ. Grenoble Alpes, CEA, LITEN, DEHT, 38054 Grenoble, France.
Physical review. E
|March 16, 2024
概括
在分层材料中的间隙形成了有序的"阶段". 第二阶段的增长速度最快,第三阶段在粗化过程中出现较晚,影响电池电极动态.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学计算化学
背景情况:
- 石墨等多层宿主中的间涉及层内和层间原子相互作用.
- 排斥力导致有序的"阶段" (阶段n:n中的1个填充层).
- 多层Cahn-Hilliard模型对这些系统的格子气体行为进行了近似估计.
研究的目的:
- 在快速降温后分析阶段形成动态.
- 调查第二阶段和第三阶段之间的竞争.
- 了解电池电极充放电周期的含义.
主要方法:
- 多层Cahn-Hilliard模型的线性稳定性分析.
- 完整模型方程的数值模拟.
- 详细研究第二阶段与第三阶段的竞争.
主要成果:
- 线性稳定性分析预测第二阶段的增长速度最快,无论平衡状态如何.
- 数字模拟证实了第二阶段的快速初始增长.
- 第三阶段的形成仅在第二阶段的非线性粗化阶段观察到.
结论:
- 第二阶段在动力学上有利于快速形成,而不是热力学稳定的第三阶段.
- 第三阶段的出现是依赖于第二阶段粗化的次要过程.
- 结果提供了对离子电池电极性能和动力学的见解.
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