. 2024 Feb 5;36(3):1482–1496. doi: 10.1021/acs.chemmater.3c02726

Table 3. Activation Energies for Li-Ion Diffusion for the Simulations Initialized in the γ Phase for Temperatures below the Phase Transition Temperature (T > T_c) Observed in Section III.C and above T_c^a.

model	E_A(T < T_c) (eV)	E_A(T > T_c) (eV)	ratio
ML-PBEsol	0.93 ± 0.07	0.249 ± 0.004	3.4 ± 0.3
ML-r²SCAN	1.64 ± 0.05	0.32 ± 0.01	5.1 ± 0.2
ML-PBE0	1.43 ± 0.06	0.269 ± 0.007	5.3 ± 0.3

See the SI for details on the computation of the activation energies. The last column is the ratio between the E_A(T < T_c) and E_A(T > T_c) and quantifies the reduction of the Li-diffusion activation energy due to the phase transition.

Table 3. Activation Energies for Li-Ion Diffusion for the Simulations Initialized in the γ Phase for Temperatures below the Phase Transition Temperature (T > Tc) Observed in Section III.C and above Tca.

Table 3. Activation Energies for Li-Ion Diffusion for the Simulations Initialized in the γ Phase for Temperatures below the Phase Transition Temperature (T > T_c) Observed in Section III.C and above T_c^a.