Ab initio phonon scattering by dislocations

Tao Wang, Jesús Carrete, Ambroise van Roekeghem, Natalio Mingo, and Georg K. H. Madsen
Phys. Rev. B 95, 245304 – Published 6 June 2017
PDFHTMLExport Citation

Abstract

Heat management in thermoelectric and power devices as well as in random access memories poses a grand challenge and can make the difference between a working and an abandoned device design. Despite the prevalence of dislocations in all these technologies, the modeling of their thermal resistance is based on 50-year-old analytical approximations, whose simplicity was driven by practical limitations rather than physical insight. We introduce an efficient ab initio approach based on Green's functions computed by two-dimensional reciprocal space integration. By combining elasticity theory and density functional theory, we calculate the scattering strength of a 90 misfit edge dislocation in Si. Because of the breakdown of the Born approximation, earlier literature models fail, even qualitatively. We find that a dislocation density larger than 109cm2 is necessary to substantially influence thermal conductivity at room temperature and above. We quantify how much of the reduction of thermal conductivity measured in nanograined samples can be explained by realistic dislocation concentrations.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Received 8 February 2017

DOI:https://doi.org/10.1103/PhysRevB.95.245304

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied PhysicsGeneral Physics

Authors & Affiliations

Tao Wang1,*, Jesús Carrete2, Ambroise van Roekeghem3, Natalio Mingo3, and Georg K. H. Madsen2,†

  • 1CMAT, ICAMS, Ruhr-Universität Bochum, 44780 Bochum, Germany
  • 2Institute of Materials Chemistry, TU Wien, A-1060 Vienna, Austria
  • 3LITEN, CEA-Grenoble, 38054 Grenoble Cedex 9, France

  • *tao.wang@rub.de
  • georg.madsen@tuwien.ac.at

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 95, Iss. 24 — 15 June 2017

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×