Table 1 Input parameters and output results of P-KMC simulations for the garnet system of x = 7 and T = 300 K
From: Direct calculation of effective mobile ion concentration in lithium superionic conductors
Inputs | Outputs | ||
|---|---|---|---|
Model name | Li7A3B2O12 | Percentage of single-ion jump (\({P}_{1}\)) | 71.36% |
Li-ion content (x) | 7 | Percentage of two-ion correlated jump (\({P}_{2}\)) | 26.83% |
Li-ion concentration (\({C}_{{\rm{Li}}}\)) | 2.54 × 1028 m−3 | Percentage of three-ion correlated jump (\({P}_{3}\)) | 1.59% |
Temperature (T) | 300 K | Percentage of four-ion correlated jump \({(P}_{4}\)) | 0.21% |
Nearest-neighbor interaction energy (Enn) | 0.06 eV | Effective mobile ion concentration (\({C}_{{\rm{e}}})\) | 1.72 × 1028 m−3 |
Occupation energy of tetrahedral site | 0.00 eV | ||
Occupation energy of octahedral site | 0.12 eV | ||
Equilibration MCS | 1000 | ||
Production MCS | 10000 | ||
Supercell size | 2 × 2 × 2 | ||
