CAREER: Pushing the Extremes of Heat Conduction via Multiscale Phonon Modeling from First-Principles

职业生涯：通过第一性原理的多尺度声子建模将热传导推向极限

• 批准号: 1839384
• 负责人: Zhiting Tian
• 金额: $ 52.33万
• 依托单位: Cornell University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2018
• 资助国家: 美国
• 起止时间: 2018-05-28 至 2024-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1839384&HistoricalAwards=false
• 关键词: CAREER; Pushing; Extremes; Heat; Conduction

Recent advances in nanomaterials and processing technologies have enabled the creation of a large number of heterogeneous nanostructures for a variety of applications including thermoelectric energy generation, microelectronics cooling, thermal barrier materials, solar cells, and energy storage. The number of complex systems consisting of hierarchical structures spanning the nano-, meso- and macro- scales is increasing rapidly. Thermal modeling of these devices requires attention to a broad range of length scales and physical phenomena. Small scale transport in these hierarchical materials is poorly understood mainly due to the lack of a proper description of energy transport by vibrations in the structures, called phonons, across these multiple scales. A rigorous understanding of multiscale phonon transport is crucial for pushing the extremes of heat conduction for the advancement of diverse, transformative applications such as economical thermoelectric energy conversion, which requires ultralow thermal conductivity, and more efficient electronics cooling, which demands ultrahigh thermal conductivity. By improving the efficiency of energy conversion and heat rejection, the project can essentially contribute to global sustainable energy solutions. The educational objective of this CAREER project is to promote academic diversity and equal educational opportunities and to prepare a highly educated workforce in the STEM fields by encouraging interest in thermal science and engineering via a creative museum exhibit for the general public, engaging in research activities via a novel international collaborative course and outreach activities for kindergarten-to-college students, and sharing of the state-of-the-art research findings with industrial partners. The research objective of this CAREER project is to obtain a comprehensive understanding of multiscale phonon transport from first-principles in order to push the upper and lower boundaries of thermal conductivity. Despite well-established theories at the macroscale and the significant progress made at the nanoscale over the past few decades, mesoscale thermal transport remains poorly understood. This project focuses on mesoscale phonon transport to bridge the knowledge gap between nanoscale and macroscale phonon transport. The research tasks are below: (1) Generate the key input parameters for mesoscale simulations, phonon mean free path and interface transmittance, from atomic- and nano-scale first-principles calculations using density functional theory, atomistic Green?s function method, and ab initio molecular dynamics simulations; (2) Solve the Boltzmann transport equation using Monte Carlo simulations for mesoscale transport; (3) Validate multiscale simulation results using time-domain thermoreflectance measurements; (4) Develop a compact robust analytical model for thermal engineers and heat transfer researchers. The outcome of this project is expected to be a major leap in the fundamental understanding of multiscale phonon transport, enabling the creation of novel materials with unprecedented thermal transport properties for numerous applications including thermal energy conversion and management.

纳米材料和加工技术的最新进展使得为各种应用创建了大量异质纳米结构，包括热电产生，微电子冷却，热屏障材料，太阳能电池和能量存储。跨纳米，中尺和宏观尺度的层次结构组成的复杂系统的数量正在迅速增加。这些设备的热建模需要注意广泛的长度尺度和物理现象。这些层次材料中的小规模运输主要是由于缺乏对这些多个尺度的结构（称为声子）中振动的能量传输的正确描述。对多尺度声子传输的严格理解对于推动热传导的极端，以促进多样化的变革性应用，例如经济的热电能量转换，这需要超级导热率和更有效的电子降温，这需要Ultraigh的热电导率。通过提高能源转化和拒绝的效率，该项目可以实质上有助于全球可持续能源解决方案。该职业项目的教育目标是旨在促进学术多样性和平等的教育机会，并通过为公众展出创意博物馆来鼓励对热科学和工程学的兴趣，以鼓励对热科学和工程的兴趣，通过一项新颖的国际协作课程和外展活动从事研究活动，并与幼儿园到善良的学生以及与国家 /地区的研究员共享。该职业项目的研究目标是获得对从第一原理的多尺度声子运输的全面理解，以推动导热性的上和下限。尽管在宏观上建立了良好的理论以及在过去几十年中纳米级取得的重大进展，但中尺度的热运输仍然鲜为人知。该项目着重于中尺度声子传输，以弥合纳米级和宏观唱片传输之间的知识差距。研究任务如下：（1）使用密度功能理论，原子学绿色的功能方法以及AB Initio Molecular Molecular Dynamics模拟，从原子和纳米级第一原理计算中，生成了中尺度模拟，声子平均自由路径和界面传输的关键输入参数； （2）使用蒙特卡洛模拟用于中尺度运输的玻尔兹曼传输方程； （3）使用时域热素感形度测量值验证多尺度仿真结果； （4）为热工程师和传热研究人员开发一个紧凑的可靠分析模型。预计该项目的结果将是对多尺度声子传输的基本理解的重大飞跃，从而使新的材料具有前所未有的热运输特性的新型材料，用于许多应用，包括热能转换和管理。

项目成果

A new dimensionless number for thermoelectric generator performance

• DOI: 10.1016/j.applthermaleng.2019.02.093
• 发表时间: 2019-04
• 期刊: Applied Thermal Engineering
• 影响因子: 6.4
• 作者: Eurydice Kanimba;Zhiting Tian

Anderson Localization for Better Thermoelectrics?

安德森本地化以获得更好的热电性能？

• DOI: 10.1021/acsnano.9b02399
• 发表时间: 2019
• 期刊: ACS Nano
• 影响因子: 17.1
• 作者: Tian, Zhiting

New horizons in thermoelectric materials: Correlated electrons, organic transport, machine learning, and more

• DOI: 10.1063/1.5092525
• 发表时间: 2019-05-14
• 期刊: JOURNAL OF APPLIED PHYSICS
• 影响因子: 3.2
• 作者: Urban, Jeffrey J.;Menon, Akanksha K.;Hippalgaonkar, Kedar
• 通讯作者: Hippalgaonkar, Kedar

Remarkably Weak Anisotropy in Thermal Conductivity of Two-Dimensional Hybrid Perovskite Butylammonium Lead Iodide Crystals

• DOI: 10.1021/acs.nanolett.0c04550
• 发表时间: 2021-05-03
• 期刊: NANO LETTERS
• 影响因子: 10.8
• 作者: Li, Chen;Ma, Hao;Tian, Zhiting
• 通讯作者: Tian, Zhiting

Thermal Percolation in Well-Defined Nanocomposite Thin Films

• DOI: 10.1021/acsami.2c00296
• 发表时间: 2022-03-30
• 期刊: ACS APPLIED MATERIALS & INTERFACES
• 影响因子: 9.5
• 作者: Chang, Boyce S.;Li, Chen;Xu, Ting
• 通讯作者: Xu, Ting