Influence of mass and charge disorder on the phonon thermal conductivity of some high entropy ceramics by molecular dynamics simulation

Conference Dates

September 17-20, 2017


We are exploring how the interplay between mass and charge disorder affects the thermal conductivity of high entropy ceramics that have potential use as ultra-high temperature materials and their oxides. Recent experiments by our team, for example, have shown that the thermal conductivity of the entropy stabilized oxide (Mg0.1Co0.1Ni0.1Cu0.1Zn0.1)O0.5, termed J14, is reduced by the addition of a sixth cation Sc, Sn, Cr, Ge or Sb in an equi-molar proportion. Classical phonon transport theory cannot account for this reduction based on mass scattering alone. Therefore we have been using molecular dynamics simulations to gain a better insight of the combined effects of disorder in mass and in electrostatic interactions on phonon-mediated thermal conductivity for these systems.

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