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Ab Initio Thermal Transport

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Length-Scale Dependent Phonon Interactions

Part of the book series: Topics in Applied Physics ((TAP,volume 128))

Abstract

Ab initio (or first principles) approaches are able to predict materials properties without the use of any adjustable parameters. This chapter presents some of our recently developed techniques for the ab initio evaluation of the lattice thermal conductivity of crystalline bulk materials and alloys, and nanoscale materials including embedded nanoparticle composites.

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Acknowledgments

We thank A. Ward, I. Savic, S. Wang, G. Deinzer, M. Malorny, K. Esfarjani, A. Kundu, and N. A. Katcho, for their contribution to the works cited or summarized in this chapter. We are grateful to A. Shakouri, L. Shi, F. Mauri, M. Lazzeri, and N. Vast for helpful discussions. We acknowledge support from the National Science Foundation under grant Nos. 1066634 and 1066406, the EU, Agence Nationale de la Recherche, CEA, and Fondation Nanosciences. L.L. acknowledges support from DARPA and from the NRC/NRL Research Associateship Program. A portion of the calculations discussed in this chapter were calculated using the Intel Cluster at the Cornell Nanoscale Facility, part of the National Nanotechnology Infrastructure Network funded by the NSF.

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Authors and Affiliations

  1. CEA-Grenoble, 17 rue des Martyrs, 38054, Grenoble, France

    N. Mingo & W. Li

  2. Cornell Nanoscale Facility, Cornell University, 250 Duffield Hall, Ithaca, NY, 14853, USA

    D. A. Stewart

  3. Department of Physics, Boston College, 335 Higgins Hall, 140 Commonwealth Ave, Chestnut Hill, MA, 02467, USA

    D. A. Broido

  4. Naval Research Laboratory, Washington, DC, 20375, USA

    L. Lindsay

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  1. N. Mingo
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Correspondence to D. A. Broido .

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Editors and Affiliations

  1. Sandia National Laboratories, Albuquerque, New Mexico, USA

    Subhash L. Shindé

  2. School of Physics, University of Exeter, Exeter, United Kingdom

    Gyaneshwar P. Srivastava

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Mingo, N., Stewart, D.A., Broido, D.A., Lindsay, L., Li, W. (2014). Ab Initio Thermal Transport. In: Shindé, S., Srivastava, G. (eds) Length-Scale Dependent Phonon Interactions. Topics in Applied Physics, vol 128. Springer, New York, NY. https://doi.org/10.1007/978-1-4614-8651-0_5

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