Table 2. Li-Ion Diffusivity (D) and Conductivity (σ) Per Formula Predicted From Our MD Simulations for 1 ns at 700 K and Extrapolated to 300 Ka.
Li2S | D | σ | Ea(M1) | Ea(M2) | σT300 K |
---|---|---|---|---|---|
0.3% Livac | 3.40 × 10–8 | 5.614 × 10–8 | 0.268 | 9.652 × 10–8 | |
2% Livac | 8.83 × 10–7 | 3.008 × 10–6 | 0.270 | 5.927 × 10–6 | |
3% Livac | 5.43 × 10–5 | 2.814 × 10–4 | 0.199 | 0.201 | 2.400 × 10–3 |
1% interst. | 3.49 × 10–9 | 2.651 × 10–9 | 0.348 | 0.459 | 1.659 × 10–9 |
2% Frenkel pair | 6.45 × 10–6 | 9.924 × 10–6 | 0.215 | 2.628 × 10–5 |
D is reported in (cm2 s–1), σ in (S cm–1), and Ea in eV.