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. 2023 Nov 15;127(47):22880–22888. doi: 10.1021/acs.jpcc.3c04991

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
a

D is reported in (cm2 s–1), σ in (S cm–1), and Ea in eV.