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

随着微电子器件的不断缩小，散热正成为一个日益关键的技术挑战。迫切需要高导热材料来解决这一挑战。碳基晶体、金刚石、石墨、石墨烯和碳纳米管早就被认为具有迄今为止最高的热导率。任何材料的。特别是金刚石，广泛用于电子产品的被动冷却，但其合成制造受到生长速度慢，成本高，质量低等问题的困扰。尽管有明确的标准来指导寻找新的高度&amp；#954；材料方面，多年来进展甚微。使用精确的，第一性原理，理论方法，我们最近发现了一种意想不到的材料，砷化硼应该具有异常高的导热性，可与金刚石相媲美。这一令人惊讶的发现源于材料的基本特性，其中一些特性通常与高剂量的处方无关。在材料。该项目的目标是详细研究砷化硼的热输运性质，并确定新的高[amp；#954；材料使用材料搜索范式确定为砷化硼。因此，该项目将有助于解决散热挑战，并通过帮助开发新的高[amp；#954;]材料。这将促进技术突破，可能导致下一代电子产品的被动冷却设备，如散热器和散热器。这项研究工作将采用最先进的、第一性原理的热输运方法，为我们最近发现的异常高[amp；#954；在砷化硼和提出的新范式实现高导热材料。这种方法的一个主要特点是它没有可调整的参数。此外，它已经证明了与广泛材料的测量热导率的良好一致性，验证了其预测能力。结合砷化硼中发现的新材料特性的高效计算算法将用于实现对新型新型高电流的广泛搜索&amp；#954；材料。这将有助于发现尚未确定的高&amp；#954；材料。更深入地了解缺陷的作用，并洞察如何调整所需的材料性能以增强&amp；#954；也将被调查。该项目将为材料导热性的本质提供重要的新见解，为测量工作提供指导，并促进高导热材料的设计。热管理应用材料。

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.