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

点击翻译按钮获取中文摘要

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.