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Title: Anomalous pressure dependence of thermal conductivities of large mass ratio compounds

The lattice thermal conductivities (k) of binary compound materials are examined as a function of hydrostatic pressure P using a first-principles approach. Compound materials with relatively small mass ratios, such as MgO, show an increase in k with P, consistent with measurements. Conversely, compounds with large mass ratios (e.g., BSb, BAs, BeTe, BeSe) exhibit decreasing with increasing P, a behavior that cannot be understood using simple theories of k. This anomalous P dependence of k arises from the fundamentally different nature of the intrinsic scattering processes for heat-carrying acoustic phonons in large mass ratio compounds compared to those with small mass ratios. We find this work demonstrates the power of first principles methods for thermal properties and advances the understanding of thermal transport in non-metals.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  2. Boston College, Chestnut Hill, MA (United States). Dept. of Physics
  3. Alternative Energies and Atomic Energy Commission (CEA), Grenoble (France). Lab. of Innovation for New Energy Technologies and Nanomaterials ( LITEN)
  4. Alternative Energies and Atomic Energy Commission (CEA), Grenoble (France). Lab. of Innovation for New Energy Technologies and Nanomaterials ( LITEN)
  5. Naval Research Lab., Washington, DC (United States)
Publication Date:
OSTI Identifier:
1185755
Grant/Contract Number:
AC05-00OR22725; 1402949; N00014-13-1-0234
Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 91; Journal Issue: 12; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE