在金属中热传输的分子动力学模拟,使用双温度模型
B Baer1, D G Walker2
1Interdisciplinary Materials Science, Vanderbilt University, Nashville, TN, USA. bradly.b.baer@vanderbilt.edu.
Journal of molecular modeling
|July 27, 2025
概括
我们开发了一个双温度模型,用非平衡分子动力学模拟金属的热传输. 包括电子运输在内可以降低导热率,但可以显著降低接口电阻.
科学领域:
- 计算材料科学科学 计算材料科学
- 凝聚物质物理学 凝聚物质物理学
- 热传输现象 热传输现象
背景情况:
- 经典分子动力学忽略了电子热传输,限制了对金属系统的分析.
- 准确的热性质测定需要考虑所有相关的传输机制.
研究的目的:
- 开发和验证一种用于非平衡分子动力学 (NEMD) 模拟的双温度模型.
- 通过包括电子运输来研究金属金属和金属绝缘体系统的热接口电阻.
主要方法:
- 实施一个修改后的LAMMPS模块,其中包含电子导热的扩散方程.
- 通过速度调整和动量扰动,将电子能量转移与原子运动合起来.
- 利用基于Ni的EAM潜力进行原子模拟.
主要成果:
- 电子传输通路的包含减少了由于电子-声波散射导致的单声波导热率.
- 两个温度模型消除了界面上的温度跳跃.
- 接口电阻被减少,在某些情况下,大小有序,包括电子.
结论:
- 开发的双温度模型准确地捕捉了金属系统中的热传输.
- 电子运输对热接口电阻产生重大影响,为材料设计提供了一条途径.
- 用电子运输进行NEMD模拟对于了解金属的热特性至关重要.
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