在扩散接口的背景下,非均系统的化学弹性电电自由能量
Yuhan Cai1, Fei Wang1,2, Haodong Zhang2
1Institute of Applied Materials-Microstructure Modelling and Simulation, Karlsruhe Institute of Technology (KIT), Straße am Forum 7, 76131 Karlsruhe, Germany.
Journal of physics. Condensed matter : an Institute of Physics journal
|September 2, 2024
概括
本研究提出了在不均系统中计算自由能量的新方法,为能量贡献提供了更深入的物理洞察力,并克服了凝聚物质物理应用的多尺度系统的局限性.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 热力学是一种热力学.
- 材料科学 材料科学 材料科学
背景情况:
- 准确的自由能量配方对于理解不均系统至关重要.
- 现有的模型,如Cahn-Hilliard,提供了一个基础,但可能缺乏全面的物理解释.
- 建模接口,特别是固体流体接口,由于尺度差异,存在独特的挑战.
研究的目的:
- 开发一种替代的,更全面的方法来导出非均系统中的自由能量配方.
- 为了提供一个更深的物理解释个体的能量贡献 (,相互作用,内部能量).
- 解决模拟多尺度系统,特别是固体流体接口的局限性.
主要方法:
- 在接口区域内使用基本微积分来重新构建局部组成.
- 应用经典热力学原理来导出能量密度公式.
- 整合能量密度以获得全面的自由能量表达.
- 重构墙壁自由能量作为多尺度系统平均组成的函数.
主要成果:
- 一个全面的自由能量表达方式,与Cahn-Hilliard相一致,但具有增强的物理解释.
- ,相互作用能量和内部能量作为组成和梯度的函数的形式表达式.
- 对于非均系统的弹性能量和电潜能能量配方的导数.
- 一种适用于多尺度固体流体接口的墙壁自由能量配方的新方法.
结论:
- 拟议的方法提供了一个更彻底的了解非均的冷凝物质系统的自由能量建设.
- 与以前的模型相比,该方法为能源贡献提供了更清晰的物理基础.
- 重构的无墙体能量成功地应对了多尺度接口建模方面的挑战.
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