CDS&E: Simulation- and Data-driven Search for Cross-dimensional Materials Interfaces to Enhance Heat Transfer

CDS

基本信息

批准号：
1902352
负责人：
Zlatan Aksamija
金额：
$ 33万
依托单位：
University of Massachusetts Amherst
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2019
资助国家：
美国
起止时间：
2019-06-15 至 2022-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1902352&HistoricalAwards=false
关键词：
CDS&amp Simulation Data driven Search

项目摘要

NONTECHNICAL SUMMARYThe Division of Materials Research and the Chemical, Bioengineering, Environmental, and Transport Systems Division jointly fund this award, which supports theoretical and computational research and education on the properties of thin two-dimensional (2D) materials. With the rise of nanotechnology, reliable quantum simulations to supplement experimental investigations of emerging materials are becoming increasingly important: they accelerate the development of quantum technologies and their impacts to the global economy. The project addresses critical issues surrounding heat dissipation from hot spots in next-generation electronics based on 2D materials. Thermal management is important for cooling dense nanoelectronic circuits built from 2D materials in order to maintain optimal performance. With further reduction in device size and dimensionality, a crucial bottleneck for heat removal in 2D-based devices is the thermal pathway from the 2D layer into the 3D substrate supporting it. In order to achieve reliable device performance, it is imperative that the thermal resistance between 2D materials and various substrates be well characterized and that new solutions for boosting heat transfer are discovered. Since heat is transmitted via vibrations of the atomic lattice, understanding the unique vibrational properties of 2D materials will complement existing electronics applications and enable better performance through efficient thermal management.The research team will develop, validate, and openly share a platform of computational simulation tools as well as materials-property data sets for the thermal boundary conductance between many 2D materials and 3D substrates combinations. In addition, the PIs will train and mentor students through a multidisciplinary program covering materials science, computing, and engineering, and will present summer outreach activities on thermoelectric energy conversion to high-school students through the Summer Engineering Institute at the University of Massachusetts.TECHNICAL SUMMARYThe Division of Materials Research and the Chemical, Bioengineering, Environmental, and Transport Systems Division jointly fund this award, which supports theoretical and computational research and education on the properties of thin two-dimensional (2D) materials. Comprehensive and predictive first-principles modeling is required to gain a more complete understanding of the transfer of energy across interfaces between materials of dissimilar dimensionality, in order to guide the design of a broad range of next-generation thermal-management materials. The proposed work will develop simulation tools and data sets for the transfer of thermal energy at nanostructured cross-dimensional interfaces between atomic mono- and few-layer two-dimensional materials and three-dimensional substrates. The research team will develop and validate a suite of predictive numerical simulation tools for capturing the vibrational degrees of freedom, grounded in the fundamental theory behind the transfer of thermal energy at nanostructured interfaces. The PIs will perform state-of-the-art density functional theory (DFT) and time-dependent DFT calculations of electronic and vibrational structure of 2D-3D interfaces, coupled with Monte Carlo simulation of phonon transport across the interface.This work will deepen our understanding of the role of interface structure, composition, and dimensionality on the vibrational properties and phonon transport, and identify ways to improve it. These contributions will enable wider adoption of 2D materials in nanoelectronic devices and sensing applications, which are currently hampered by our limited understanding of how to systematically improve the heat management at interfaces between 2D materials and their 3D substrates/environment. The results will enable better thermal interface pairing, utilizing combinations of atomic monolayers with selected vibrational properties and composition tuned to match the surface vibrational modes of the substrate and to maximize thermal boundary conductance for thermal management applications. The PIs will propose ways to further improve the thermal boundary conductance by patterning of coating the surface of the substrate with thin films or low-dimensional nanostructures in order to better match the vibrational modes of the 2D layer and thus improve heat transfer. Publicly shared datasets will enable device designers to select 2D-3D materials combinations with specific interfacial properties needed for their applications, such as for heat removal from nanoelectronic devices and sensors built out of 2D materials.The research team will develop, validate, and openly share a platform of computational simulation tools as well as materials-property data sets for the thermal boundary conductance between many 2D materials and 3D substrates combinations. In addition, the PIs will train and mentor students through a multidisciplinary program covering materials science, computing, and engineering, and will present summer outreach activities on thermoelectric energy conversion to high-school students through the Summer Engineering Institute at the University of Massachusetts.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.

非技术总结材料研究和化学，生物工程，环境和运输系统司共同资助该奖项，该奖项支持理论和计算研究以及有关薄二维（2D）材料特性的理论和计算研究和教育。随着纳米技术的兴起，可靠的量子模拟来补充新兴材料的实验研究变得越来越重要：它们加速了量子技术的发展及其对全球经济的影响。该项目解决了基于2D材料的下一代电子产品中热点的散热量的关键问题。热管理对于用2D材料构建的冷却密集的纳米电路很重要，以保持最佳性能。随着设备尺寸和尺寸的进一步降低，在2D基于2D的设备中进行热量去除的关键瓶颈是从2D层到支撑它的3D基板的热路径。为了实现可靠的设备性能，必须很好地表征2D材料和各种底物之间的热电阻，并发现提高热传递的新解决方案。由于热量是通过原子晶格的振动传播的，因此了解2D材料的独特振动特性将补充现有的电子设备应用，并通过有效的热管理实现更好的性能。研究团队将开发，进行验证并共享计算模拟工具的平台，并共享一个材料 - 材料 - 材料 - 强度数据集的热力边界电导材料之间的材料材料和3D材料之间的组合。此外，PI还将通过涵盖材料科学，计算和工程的跨学科课程培训和指导学生，并将通过马萨诸塞州的夏季工程研究所向高中生提供有关热电能量转换的夏季外展活动。薄二维（2D）材料的性质。为了指导设计广泛的下一代热管理材料的设计，需要全面和预测性的第一原理建模才能更完整地了解能量跨接口的传递。拟议的工作将开发模拟工具和数据集，用于在原子单和几层二维材料和三维基材之间在纳米结构的跨二维接口转移热能。研究团队将开发和验证一套预测数值模拟工具，用于捕获振动的自由度，这是基于纳米结构界面热能转移背后的基本理论。 PI将对2D-3D接口的电子和振动结构进行最先进的密度功能理论（DFT）以及时间依赖性的DFT计算，再加上跨界面的蒙特卡洛对声子传输的模拟，这将加深我们对界面结构，组合物以及振动属性的作用的理解，并识别纤维运输的作用，并识别eTON和PHIBLEATICY PLOSTICE和PLOINE构成的效果和差异。这些贡献将使我们能够在纳米电子设备和传感应用中更广泛地采用2D材料，目前，我们对如何系统地改善2D材料及其3D基板/环境之间的接口的热量管理有限。结果将实现更好的热界面配对，利用原子单层与所选振动性能和调节的组合物的组合，以匹配基板的表面振动模式，并最大程度地提高热管理应用的热边界电导。 PI将提出通过用薄膜或低维纳米结构将底物表面涂覆的涂层的涂层，以更好地匹配2D层的振动模式，从而改善热传递的方法，从而进一步改善热边界电导。公开共享的数据集将使设备设计人员能够选择2D-3D材料与其应用所需的特定界面属性组合，例如，从2D材料中构建的纳米电子设备和传感器中去除热量。研究团队将开发，验证和公开地共享计算模拟工具的平台以及材料材料数据集合的平台和3个材料的组合，并在许多材料中的组合组合和3次数组合。此外，PI将通过涵盖材料科学，计算和工程学的跨学科课程培训和指导学生，并将通过马萨诸塞大学的夏季工程研究所通过夏季工程研究所向高中生提供夏季宣传活动，以反映NSF的法定任务，并通过评估范围来进行评估，并已被评估范围。