Thermal Transport in Dynamically Disordered Materials with Frustrated Energy Landscape

能量景观受挫的动态无序材料中的热传输

基本信息

批准号：
2030128
负责人：
Ming Hu
金额：
$ 25万
依托单位：
University of South Carolina at Columbia
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2020
资助国家：
美国
起止时间：
2020-10-01 至 2024-09-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2030128&HistoricalAwards=false
关键词：
Thermal Transport Dynamically Disordered Materials

项目摘要

Rechargeable all-solid-state batteries have become instrumental in powering small, portable electronics and are also of interest to grid-scale energy storage. One of the most pressing challenges of those batteries is overheating, which is often caused by moving ions during charging and discharging. Understanding the heat transfer process in these materials is critical for addressing the overheating problem in batteries and improving performance of thermoelectric energy conversion. The conventional theory fails to treat materials with significant movement of ions. This project aims to elucidate concomitant and competing heat and ion transport in not-quite-solid materials such as batteries and fast ionic thermoelectrics. The knowledge gained through this project will enable novel design of structures and materials for broad technological needs in waste heat recovery, batteries, hydrogen storage, fuel cells, and solar panels. The project will also develop new course materials for undergraduate and graduate heat transfer courses.Recently, dynamically disordered materials have emerged as new types of building blocks for immense functional systems, which form a judicious platform to study unique energy exchange mechanism among a phonon sublattice and an ion-conducting subsystem. The novelty of this project manifests itself through a fundamental exploration of the thermal transport mechanisms of a new class of materials that combine ordered crystalline sublattices and kinetically disordered ions as a whole, which has thus far not been rigorously addressed by material physicists. Closely linked atomistic simulations and pertaining methodology development, including constructing accurate interatomic potential to describe the frustrated energy landscape, are proposed as an approach to this end. The challenge of this project lies in the conceivable failure of the existing computational approaches, although mature for traditional perfect crystals and even amorphous solids. The outcome of this project will be of both fundamental significance and technological interest to the broader context of dynamically disordered materials. The project will also promote the engagement of underrepresented and minority students in research, equip the engineering students with interdisciplinary expertise and frontier knowledge crucial to their future careers, and fulfill the mission to prepare high quality workforce for science and technology.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

可充电全固态电池已成为为小型便携式电子设备供电的重要工具，并且也对电网规模的能源存储感兴趣。这些电池最紧迫的挑战之一是过热，这通常是由充电和放电过程中移动离子引起的。了解这些材料的传热过程对于解决电池过热问题和提高热电能量转换性能至关重要。传统理论无法处理具有显着离子运动的材料。该项目旨在阐明电池和快速离子热电材料等非固体材料中伴随和竞争的热和离子传输。通过该项目获得的知识将能够实现新颖的结构和材料设计，以满足废热回收、电池、储氢、燃料电池和太阳能电池板等领域的广泛技术需求。该项目还将为本科生和研究生传热课程开发新的课程材料。最近，动态无序材料已成为巨大功能系统的新型构建块，它形成了一个明智的平台来研究声子亚晶格之间的独特能量交换机制和离子传导子系统。该项目的新颖性体现在对一类新型材料的热传输机制的基本探索，该新型材料将有序晶体亚晶格和动力学无序离子结合为一个整体，迄今为止材料物理学家尚未严格解决这一问题。紧密相连的原子模拟和相关方法开发，包括构建准确的原子间势来描述受挫的能量景观，被提议作为实现这一目标的方法。该项目的挑战在于现有计算方法可能会失败，尽管对于传统的完美晶体甚至非晶固体来说已经成熟。该项目的成果对于更广泛的动态无序材料具有根本意义和技术兴趣。该项目还将促进代表性不足和少数族裔学生参与研究，为工科学生提供对其未来职业至关重要的跨学科专业知识和前沿知识，并履行为科学技术培养高素质劳动力的使命。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

期刊论文数量（27）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Electronic charge density as a fast approach for predicting Li-ion migration pathways in superionic conductors with first-principles level precision

电子电荷密度作为快速方法以第一原理级精度预测超离子导体中的锂离子迁移路径

DOI：
10.1016/j.commatsci.2021.110380
发表时间：
2021-05
期刊：
Computational Materials Science
影响因子：
3.3
作者：
Liu, Yinqiao;Jiang, Xue;Zhao, Jijun;Hu, Ming
通讯作者：
Hu, Ming

Efficiently searching extreme mechanical properties via boundless objective-free exploration and minimal first-principles calculations

通过无限的无目标探索和最小的第一性原理计算，有效地搜索极限力学性能

DOI：
10.1038/s41524-022-00836-1
发表时间：
2022-07
期刊：
npj Computational Materials
影响因子：
9.7
作者：
Ojih, Joshua;Al;Rodriguez, Alejandro David;Choudhary, Kamal;Hu, Ming
通讯作者：
Hu, Ming

Electric field tuned anisotropic to isotropic thermal transport transition in monolayer borophene without altering its atomic structure

电场调节单层硼烯中各向异性到各向同性的热传输转变而不改变其原子结构

DOI：
10.1039/d0nr03273e
发表时间：
2020-10
期刊：
Nanoscale
影响因子：
6.7
作者：
Yang, Zhonghua;Yuan, Kunpeng;Meng, Jin;Hu, Ming
通讯作者：
Hu, Ming

Electrically-driven robust tuning of lattice thermal conductivity

晶格热导率的电驱动稳健调节

DOI：
10.1039/d2cp01117d
发表时间：
2022-07
期刊：
Physical Chemistry Chemical Physics
影响因子：
3.3
作者：
Zhou, E;Wei, Donghai;Wu, Jing;Qin, Guangzhao;Hu, Ming
通讯作者：
Hu, Ming

Zintl Phase Compounds Mg3Sb2−xBix (x = 0, 1, and 2) Monolayers: Electronic, Phonon and Thermoelectric Properties From ab Initio Calculations

Zintl 相化合物 Mg3Sb2–xBix（x = 0、1 和 2）单分子层：从头计算的电子、声子和热电性质

DOI：
10.3389/fmech.2022.876655
发表时间：
2022-04
期刊：
Frontiers in Mechanical Engineering
影响因子：
0
作者：
Chang, Zheng;Ma, Jing;Yuan, Kunpeng;Zheng, Jiongzhi;Wei, Bin;Al;Gao, Yufei;Zhang, Xiaoliang;Shao, Hezhu;Hu, Ming;et al
通讯作者：
et al