| Abstrakt: |
We use r e v e r s e non-equilibrium molecular dynamics to determine the thermal conductivity tensor, κ , of tetragonal pentaerythritol tetranitrate (PETN). The most stable form under standard ambient conditions (PETN I , with space group P 4 ¯ 2 1 c) is considered in the temperature and pressure intervals 200–500 K and 0–8 GPa, which covers approximately the stability range for this polymorph. We compute κ along the [100] and [001] directions, which is enough to construct the full thermal conductivity tensor for a system with tetragonal symmetry. In addition, we also determine κ along the [010] direction and confirm that κ 100 ∼ κ 010 , with less than 4% average absolute error between the two quantities. We observe an anisotropic response for κ , with κ 100 > --> κ 001 across the whole (T , P) interval, and 37% difference at 300 K, 0 GPa. We provide analytical functions to interpolate κ (P , T) within the fitting interval and serve as input for continuum-scale simulations. [ABSTRACT FROM AUTHOR] |
