Influence of mass and charge disorder on the phonon thermal conductivity of entropy stabilized oxides determined by molecular dynamics simulations
Abstract
It is shown using classical molecular dynamics simulations that phonon scattering from disorder in the interatomic forces introduced by charge transfer and not from mass disorder is needed to explain the thermal conductivity reduction experimentally measured that accompanies the addition of a sixth cation to the entropy stabilized oxide J14 [(Mg0.1Co0.1Ni0.1Cu0.1Zn0.1)O0.5]. The simulations were performed on five entropy-stabilized oxides, J14, and J14 plus Sc, Sn, Cr, or Ge in equi-molar cation proportions. Comparing the simulation results to predictions from the Bridgman equation using properties from the simulations suggests that despite phonon scattering from disorder in both atomic forces and mass, the thermal conductivity for these systems is still above an analytical limit for an amorphous structure.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Feb 01, 2019
- Source ID
- 10.1063/1.5080419
Entities
People
- Christina M. Rost
- Donald W. Brenner
- G. N. Kotsonis
- J.-p. Maria
- Jeffrey L Braun
- M. Lim
- P. E. Hopkins
- Zsolt Rak
Organizations
- National Science Foundation
- North Carolina State University
- Office of Naval Research
- Pennsylvania State University
- University of Virginia