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

• 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

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.

可充电的全固态电池在为小型便携式电子设备供电方面发挥了重要作用，对电网规模的能量存储也很有兴趣。这些电池最紧迫的挑战之一是过热，这通常是由于充放电过程中移动的离子造成的。了解这些材料中的热传递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。传统的理论不能处理具有显著离子运动的材料。这个项目旨在阐明伴随和竞争的热和离子在非固体材料中的传输，如电池和快速离子热电材料。通过该项目获得的知识将能够为余热回收、电池、氢存储、燃料电池和太阳能电池板等广泛的技术需求提供新颖的结构和材料设计。该项目还将为本科生和研究生开发新的传热学课程材料。最近，动态无序材料作为巨大功能系统的新型构件出现，为研究声子亚晶格和离子导电子系统之间独特的能量交换机制提供了一个明智的平台。这个项目的新颖性是通过对一类新材料的热输运机制的基本探索来体现出来的，这种材料将有序的结晶亚晶格和动力学无序的离子作为一个整体来结合，这一点到目前为止还没有被材料物理学家严格地解决。紧密相连的原子模拟和相关的方法发展，包括构建准确的原子间相互作用势来描述受挫的能量格局，被提出作为这一目标的一种方法。这个项目的挑战在于现有的计算方法可能会失败，尽管对于传统的完美晶体甚至非晶态固体来说是成熟的。该项目的结果将对动态无序材料的更广泛的背景具有根本意义和技术兴趣。该项目还将促进未被充分代表的少数族裔学生参与研究，为工科学生提供对其未来职业生涯至关重要的跨学科专业知识和前沿知识，并完成为科学和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优势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

Activated Lone-Pair Electrons Lead to Low Lattice Thermal Conductivity: A Case Study of Boron Arsenide

激活的孤对电子导致低晶格热导率：砷化硼的案例研究

• DOI: 10.1021/acs.jpclett.2c03255
• 发表时间: 2022
• 期刊: The Journal of Physical Chemistry Letters
• 作者: Guangzhao Qin;Jianhua Xu;Huimin Wang;Zhenzhen Qin;Ming Hu
• 通讯作者: Ming Hu

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

• 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: Joshua Ojih;Mohammed Al-Fahdi;Alejandro Rodriguez;K. Choudhary;Ming Hu

Giant Manipulation of Phonon Hydrodynamics in Ferroelectric Bilayer Boron Nitride at Room Temperature and Beyond

• DOI: 10.1021/acsaem.2c01274
• 发表时间: 2022-07
• 期刊: ACS Applied Energy Materials
• 影响因子: 6.4
• 作者: Zhonghua Yang;Kunpeng Yuan;Nan Li;Xiaoliang Zhang;Ming Hu

Metavalent bonding induced abnormal phonon transport in diamondlike structures: Beyond conventional theory

• DOI: 10.1103/physrevb.103.075203
• 发表时间: 2021-02
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Loay Elalfy;D. Music;Ming Hu

The intrinsic thermal transport properties of the biphenylene network and the influence of hydrogenation: a first-principles study

联苯网络的固有热传输特性和氢化的影响：第一性原理研究

• DOI: 10.1039/d1tc04154a
• 发表时间: 2021
• 期刊: Journal of Materials Chemistry C
• 影响因子: 6.4
• 作者: Zhang, Pei;Ouyang, Tao;Tang, Chao;He, Chaoyu;Li, Jin;Zhang, Chunxiao;Hu, Ming;Zhong, Jianxin
• 通讯作者: Zhong, Jianxin