First Principles Studies of Novel Approach for Achieving Ultrahigh Thermal Conductivity in Materials

实现材料超高导热率新方法的第一性原理研究

• 批准号: 1402949
• 负责人: David Broido
• 金额: $ 29.1万
• 依托单位: Boston College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-06-15 至 2018-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1402949&HistoricalAwards=false
• 关键词: First; Principles; Studies; Novel; Approach

CBET-1402949BroidoAs microelectronic devices continue to shrink, heat dissipation is becoming an increasingly critical technology challenge. High thermal conductivity materials are urgently needed to address this challenge. The carbon-based crystals, diamond, graphite, graphene and carbon nanotubes have long been known to have by far the highest thermal conductivities, κ, of any material. Diamond, in particular, is widely used for passive cooling of electronics, but its synthetic fabrication suffers from slow growth rates, high cost, and low quality. In spite of well-defined criteria to guide the search for new high κ materials, little progress has been made over the years. Using an accurate, first principles, theoretical approach, we have recently found that an unexpected material, boron arsenide should have exceptionally high thermal conductivity, comparable to that of diamond. This surprising finding stems from fundamental material properties, some of which are not typically connected to prescriptions for high κ in materials. The objectives of this project will be to study in detail the thermal transport properties of boron arsenide, and to identify new high κ materials using the materials search paradigm identified for boron arsenide. This project will therefore help address the heat dissipation challenge and benefit society by aiding in the development of new high κ materials. This will facilitate technological breakthroughs that may lead to the next generation of passive cooling devices for electronics, such as heat spreaders and heat sinks.This research effort will implement a state-of-the-art, first principles thermal transport approach to provide fundamental understanding of our recent finding of exceptionally high κ in boron arsenide and the proposed new paradigm for achieving high thermal conductivity in materials. A central feature of this approach is that it has no adjustable parameters. Furthermore, it has already demonstrated excellent agreement with measured thermal conductivities for a wide range of materials, validating its predictive capability. Efficient computational algorithms incorporating the novel material properties found in boron arsenide will be used to implement a broad search for a new class of novel high κ materials. This will facilitate the discovery of as yet unidentified high κ materials. Deeper understanding of the role of defects and insight into how to tune the desirable material properties to enhance κ will also be investigated. This project with provide important new insights into the nature of thermal conductivity in materials, give guidance to measurement efforts, and facilitate the design and of high κ materials for thermal management applications.

CBET-1402949Broidoas微电动设备继续缩小，热量散热正成为越来越重要的技术挑战。 迫切需要高温电导率材料来应对这一挑战。 长期以来，已知碳基晶体，钻石，石墨，石墨烯和碳纳米管具有最高的导热率，＆＃954;的任何材料。 尤其是钻石广泛用于电子产品的被动冷却，但其合成制造遭受了缓慢的增长率，高成本和低质量。 尽管有明确定义的标准，以指导寻找新的High＆＃954;这些年来，材料几乎没有取得的进展。 使用精确的第一原理，理论方法，我们最近发现一种意外的材料，硼芳烃应具有与钻石相当的高温电导率。 这一令人惊讶的发现源于基本材料特性，其中一些通常与高＆＃954的处方无关。在材料中。 该项目的目标将是详细研究硼芳烃的热运输特性，并确定新的High＆＃954;使用材料搜索范式确定的材料，该范式确定为砷化硼。 因此，该项目将通过帮助开发新的High＆＃954；材料。这将有助于技术突破，这可能导致下一代电子产品的被动冷却设备，例如散热器和散热器。这项研究工作将实施一种最先进的，第一原理的热运输方法，以提供对我们最近对异常高＆＃954的发现的基本了解；在Arsenide和提出的新范式中，用于实现材料中高温电导率的新范式。 这种方法的一个主要特征是它没有可调节的参数。此外，它已经证明了与广泛材料的测量导电率的极好的一致性，从而验证了其预测能力。 有效的计算算法融合了硼芳烃中发现的新型材料特性的高效算法将用于实施对新型新型High＆＃954;的广泛搜索。材料。 这将有助于发现尚未确定的高＆＃954;材料。 对缺陷的作用以及对如何调整理想材料特性以增强＆＃954;也将进行调查。 该项目具有重要的新见解，可以对材料中热导率的性质，为测量工作提供指导，并促进设计和高＆＃954;用于热管理应用的材料。