Collaborative Research: First-Principles Calculations of Phonon Thermal Transport in Bulk and Nanostructured Materials

合作研究：块体和纳米结构材料中声子热传输的第一原理计算

• 批准号: 0651427
• 负责人: Derek Stewart
• 金额: $ 5.34万
• 依托单位: Cornell University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-04-01 至 2010-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0651427&HistoricalAwards=false
• 关键词: Collaborative; Research; First; Principles; Calculations

Principal Investigators: David Broido,1 Natalio Mingo,2 and Derek Stewart.3Affiliation: 1Boston College; 2University of California, Santa Cruz; 3Cornell University.Proposal Title: Collaborative Research: First-Principles Calculations of Phonon Thermal Transport in Bulk and Nanostructured MaterialsThe research objective of this collaborative effort is to develop a theoretical approach to describe thermal transport through bulk and nanostructured materials from first principles. A central feature of this approach is that it has no adjustable parameters. This will allow the study and understanding of phonon thermal transport and lattice thermal conductivity in a host of bulk semiconductors as well as in novel nanoscale systems. Systems to be investigated include: Bulk crystals such as silicon, germanium and gallium arsenide; nanostructured systems such as quantum well and quantum wire superlattices, structures with significance interface resistance, single and multilayer thin films, defects in nanowires and nanotubes.Intellectual Merit Current approaches to model thermal transport in insulating and semiconducting materials are typically based on either highly parameterized relaxation-time approximations or on purely classical molecular dynamics calculations. The rigorous first principles theory to be developed here has no adjustable parameters and incorporates fully the quantum mechanical phonon scattering processes. It will therefore provide predictive power to support ongoing and future experimental studies of thermal transport in nanomaterials, as well as contributing to the development of new nanomaterials engineered for specific applications. Broader Impacts This three-year project will provide training for one postdoctoral researcher and one doctoral graduate student. In addition, undergraduate students will participate in this project through NSF Research Experience for Undergraduates programs at the Boston College and Cornell sites. Computational tools developed during this project will be integrated into a free set of phonon thermal transport tools that will become part of the computing library established at the Cornell Nanoscale Science and Technology Facility (CNF). These computational tools will be available for use by any researcher. This research program will contribute to the development of new materials with desired thermal transport properties. This will facilitate technological breakthroughs in thermal management for the next generation of thermoelectric materials, thermal barrier coating materials, and thermal interface materials.

首席研究人员：David Broido，1 Natalio Mingo，2和Derek Stewart.3.Affiliation：1Boston College; 2加利福尼亚州圣克鲁斯大学； 3科内尔大学。概率标题：合作研究：散装和纳米结构材料的声子热传输的第一原理计算这种合作努力的研究目标是开发一种理论方法来描述通过批量和纳米结构材料从第一原理中描述热运输的方法。 这种方法的一个主要特征是它没有可调节的参数。这将允许在许多散装半导体以及新型纳米级系统中对声子热传输和晶格导热率的研究和理解。要研究的系统包括：硅晶体，锗和芳香胺等散装晶体；纳米结构系统，例如量子井和量子线超设计，具有显着性界面电阻的结构，单层和多层薄膜，纳米线的缺陷和纳米管的缺陷。在绝缘材料和半电导材料中建模热传输的当前优点是基于高度参数式的放宽量或纯化的纯度分类。严格的第一原理理论在这里要开发的理论没有可调的参数，并且完全合并了量子机械声子散射过程。因此，它将提供预测能力，以支持纳米材料中热运输的持续和未来的实验研究，并为开发用于特定应用而设计的新纳米材料的发展。这项为期三年的项目将为一名博士后研究员和一名博士研究生提供更广泛的影响。此外，本科生将通过在波士顿学院和康奈尔大学网站的本科课程的NSF研究经验参加该项目。 该项目期间开发的计算工具将集成到一组免费的声子热传输工具中，该工具将成为康奈尔纳米级科学技术设施（CNF）建立的计算库的一部分。这些计算工具将可供任何研究人员使用。该研究计划将有助于开发具有所需的热运输特性的新材料。这将促进下一代热电材料，热屏障涂料材料和热界面材料的热管理中的技术突破。