• Corpus ID: 173990396

Estimating the thermal conductivity of the glassy phase-change memory material, Ge$_2$Sb$_2$Te$_5$, from non-equilibrium first-principles molecular-dynamics simulations

@article{Mocanu2019EstimatingTT,
  title={Estimating the thermal conductivity of the glassy phase-change memory material, Ge\$\_2\$Sb\$\_2\$Te\$\_5\$, from non-equilibrium first-principles molecular-dynamics simulations},
  author={Felix C. Mocanu and Konstantinos Konstantinou and Stephen R. Elliott},
  journal={arXiv: Materials Science},
  year={2019}
}
An analysis of thermal transients from non-equilibrium ab initio molecular-dynamics simulations is used to calculate the thermal conductivity of materials with a short phonon mean-free path. We adapt the approach-to-equilibrium methodology to the three-dimensional 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 bulk thermal conductivity for the glassy state of the phase… 

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