Table 3 Bulk diffusion results from MD simulations using eSNAP and Coulomb–Buckingham potential and single crystal dc conductivity28 and NMR29 measurements
From: An electrostatic spectral neighbor analysis potential for lithium nitride
eSNAP | Coul–Buck | Exp. | ||
|---|---|---|---|---|
Ea (eV) | ⊥c | 0.255 | 0.422 | 0.290 |
∥c | 0.327 | 0.597 | 0.490 | |
Overall | 0.269 | 0.432 | ||
σRT (mS/cm) | ⊥c | 29.6 | 0.228 | 1.20 |
∥c | 2.32 | 0.0004 | 0.01 | |
Overall | 17.3 | 0.129 | ||
Avg. HR | ⊥c | 0.42 | 0.47 | 0.3 |
∥c | 0.54 | 1.2 | 0.5 | |
Overall | 0.44 | 0.51 |
