Influence of mass and charge disorder on the phonon thermal conductivity of entropy stabilized oxides determined by molecular dynamics simulations

M. Lim, Zs Rak, J. L. Braun, C. M. Rost, G. N. Kotsonis, P. E. Hopkins, Jon-Paul Maria, D. W. Brenner

Research output: Contribution to journalArticle

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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 [(Mg 0.1 Co 0.1 Ni 0.1 Cu 0.1 Zn 0.1 )O 0.5 ]. 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.

Original languageEnglish (US)
Article number055105
JournalJournal of Applied Physics
Volume125
Issue number5
DOIs
StatePublished - Feb 7 2019

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thermal conductivity
disorders
entropy
molecular dynamics
oxides
simulation
cations
interatomic forces
scattering
proportion
charge transfer
predictions

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

Lim, M. ; Rak, Zs ; Braun, J. L. ; Rost, C. M. ; Kotsonis, G. N. ; Hopkins, P. E. ; Maria, Jon-Paul ; Brenner, D. W. / Influence of mass and charge disorder on the phonon thermal conductivity of entropy stabilized oxides determined by molecular dynamics simulations. In: Journal of Applied Physics. 2019 ; Vol. 125, No. 5.
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Influence of mass and charge disorder on the phonon thermal conductivity of entropy stabilized oxides determined by molecular dynamics simulations. / Lim, M.; Rak, Zs; Braun, J. L.; Rost, C. M.; Kotsonis, G. N.; Hopkins, P. E.; Maria, Jon-Paul; Brenner, D. W.

In: Journal of Applied Physics, Vol. 125, No. 5, 055105, 07.02.2019.

Research output: Contribution to journalArticle

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T1 - Influence of mass and charge disorder on the phonon thermal conductivity of entropy stabilized oxides determined by molecular dynamics simulations

AU - Lim, M.

AU - Rak, Zs

AU - Braun, J. L.

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AU - Kotsonis, G. N.

AU - Hopkins, P. E.

AU - Maria, Jon-Paul

AU - Brenner, D. W.

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AB - 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 [(Mg 0.1 Co 0.1 Ni 0.1 Cu 0.1 Zn 0.1 )O 0.5 ]. 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.

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