2D纳米材料的晶格导热率:一个简单的半经验方法
R M Tromer1,2, I M Felix3, L F C Pereira4
1Applied Physics Department, State University of Campinas, Campinas-SP, 13083-970, Brazil. tromer@fisica.ufrn.br.
Physical chemistry chemical physics : PCCP
|October 18, 2023
概括
本研究介绍了一种快速,准确的半经验方法,用于计算2D纳米材料的晶格导热率 (LTC). 该方法简化了复杂的模拟,以降低计算成本提供可靠的热传输数据.
科学领域:
- 材料科学 材料科学 材料科学
- 计算物理 计算物理
- 纳米技术 纳米技术
背景情况:
- 计算材料的热传输特性,如晶格导热率 (LTC),是计算密集的.
- 现有的方法,如分子动力学或ab initio模拟,需要大量的计算资源.
研究的目的:
- 开发一种简单,快速,准确的半经验方法来计算2D纳米材料的LTC.
- 为了克服传统模拟协议的计算需求.
主要方法:
- 使用参数化热化学方程.
- 采用了类似阿雷尼乌斯的装配程序.
- 避免了计算上昂贵的分子动力学或初始模拟.
主要成果:
- 成功计算了各种2D材料的LTC,包括石墨烯,六边形化 (hBN),,,BNC网格和网.
- 获得的值与现有的理论和实验数据有很好的一致性.
- 该方法提供了通常计算成本的一小部分的结果.
结论:
- 拟议的半经验方法为确定2D纳米材料中的LTC提供了一个计算效率高的替代方案.
- 这种方法大大减少了用于热传输性质计算所需的资源.
- 它可以更快,更容易地描述纳米材料的热行为.
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