在Bi2Te3/Sb2Te3单层超级网格中的声子热传输:一个神经网络潜力研究研究
Pan Zhang1,2, Fang Lyu2, Dan Jin2
1School of Physics, Hubei University, Wuhan 430062, People's Republic of China. shihengliang@bubu.edu.cn.
Nanoscale
|January 20, 2025
概括
超级网格通过改变声子散射而不是仅仅是速度来降低热电材料的导热率. 四声波散射显著影响Bi2Te3和Bi2Te3/Sb2Te3超级网中的导热率.
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
- 纳米技术纳米技术
背景情况:
- 超级网格对于通过降低网格导热率来提高热电材料性能至关重要.
- 了解超级格子中的声子传输机制是优化热电器件的关键.
研究的目的:
- 为了研究Bi2Te3单层和侧面Bi2Te3/Sb2Te3单层超级网格的网格导热率.
- 阐明这些超级网格中热导率降低的潜在机制.
- 评估四声波散射在热传输特性中的作用.
主要方法:
- 利用基于第一原则的高精度神经网络潜力.
- 采用了非平衡分子动力学模拟.
- 应用了声子博尔兹曼运输方程.
主要成果:
- 格子导热率最初下降,然后随着超格子周期长度的增加而增加.
- 短周期超网的热导率降低归因于变化的声子散射 (不和性,声光声子相互作用),而不仅仅是声子速度.
- 在研究的结构中,四声波散射显著降低了26-31%的a轴导热率.
结论:
- 声波散射变化,包括无声和声光声波相互作用,是连贯的短周期超级电网中导热率降低的主要驱动因素.
- 四声波散射是这些超级网格中热传输的重要贡献者.
- 神经网络潜能为研究复杂超级格子中的导热率提供了准确而高效的方法.
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