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Title: Impact of internal crystalline boundaries on lattice thermal conductivity: Importance of boundary structure and spacing

The low thermal conductivity of nano-crystalline materials is commonly explained via diffusive scattering of phonons by internal boundaries. In this study, we have quantitatively studied phonon-crystalline boundaries scattering and its effect on the overall lattice thermal conductivity of crystalline bodies. Various types of crystalline boundaries such as stacking faults, twins, and grain boundaries have been considered in FCC crystalline structures. Accordingly, the specularity coefficient has been determined for different boundaries as the probability of the specular scattering across boundaries. Our results show that in the presence of internal boundaries, the lattice thermal conductivity can be characterized by two parameters: (1) boundary spacing and (2) boundary excess free volume. We show that the inverse of the lattice thermal conductivity depends linearly on a non-dimensional quantity which is the ratio of boundary excess free volume over boundary spacing. This shows that phonon scattering across crystalline boundaries is mainly a geometrically favorable process rather than an energetic one. Using the kinetic theory of phonon transport, we present a simple analytical model which can be used to evaluate the lattice thermal conductivity of nano-crystalline materials where the ratio can be considered as an average density of excess free volume. While this study is focusedmore » on FCC crystalline materials, where inter-atomic potentials and corresponding defect structures have been well studied in the past, the results would be quantitatively applicable for semiconductors in which heat transport is mainly due to phonon transport.« less
Authors:
; ;  [1]
  1. Computational Solid Mechanics Laboratory, Civil Engineering Institute (School of Architecture, Civil and Environmental Engineering), Institute of Materials (School of Engineering), Ecole Polytechnique Fédérale de Lausanne - EPFL, Lausanne (Switzerland)
Publication Date:
OSTI Identifier:
22391984
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 105; Journal Issue: 19; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CRYSTAL STRUCTURE; FCC LATTICES; GRAIN BOUNDARIES; HEAT TRANSFER; NANOSTRUCTURES; PHONONS; SCATTERING; SEMICONDUCTOR MATERIALS; THERMAL CONDUCTIVITY