Nonequilibrium ab initio moleculardynamics simulations of lattice thermal conductivity in irradiated glassy _{Ge 2} _{Sb 2} _{Te 5}
Abstract
An analysis of thermal transients from nonequilibrium ab initio moleculardynamics simulations can be used to calculate the thermal conductivity of materials with a short phonon meanfree path. We adapt the approachtoequilibrium methodology to the threedimensional case of a simulation that consists of a cubic core region at higher temperature approaching thermal equilibrium with a thermostatted boundary. This leads to estimates of the lattice thermal conductivity for the glassy state of the phasechange memory material, _{Ge 2} _{Sb 2} _{Te 5} , which are close to previously reported experimental measurements. Selfatom irradiation of the material, modeled using thermal spikes and stochasticboundary conditions, results in glassy models with a significant reduction of diffusive thermal transport compared to the pristine glassy structure. This approach may prove to be useful in technological applications, e.g., for the suppression of thermal cross talk in phasechange memory and datastorage devices.
 Publication:

Applied Physics Letters
 Pub Date:
 January 2020
 DOI:
 10.1063/1.5132962
 arXiv:
 arXiv:1906.00846
 Bibcode:
 2020ApPhL.116c1902M
 Keywords:

 Condensed Matter  Materials Science
 EPrint:
 5 pages, 3 figures