Influence of mass and charge disorder on the phonon thermal conductivity of some high entropy ceramics by molecular dynamics simulation
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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Mina Lim, Samuel Daigle, Donald Brenner, Zsolt Rak, Ashutosh Giri, Christina Rost, Patrick Hopkins, and Jeffrey Braun, "Influence of mass and charge disorder on the phonon thermal conductivity of some high entropy ceramics by molecular dynamics simulation" in "Ultra-High Temperature Ceramics: Materials for Extreme Environment Applications IV", Jon Binner, The University of Birmingham, Edgbaston, United Kingdom Bill Lee, Imperial College, London, United Kingdom Eds, ECI Symposium Series, (2017). https://dc.engconfintl.org/uhtc_iv/6