Table 4 The values of the activation energy, \(E_a\), and the maximum value of the lithium self-diffusion coefficient, \(D_0\), for the three simulated systems and for each ReaxFF used. The errors were estimated based on the inference for the linear regression model coefficients (least squares method), and assuming a \({95}\,\%\) confidence interval.
ReaxFF | \(\textbf{D}_\textbf{0}\) \([\hbox {cm}^{2}/\hbox {s}]\) | \(\textbf{E}_\textbf{a}\) \([\hbox {kJ}\,\hbox {mol}^{-1}]\) | |
|---|---|---|---|
\(\textrm{LiF}\) | Yun et al. | \((7.23 \pm 0.05) \times 10^{-4}\) | \(7.50 \pm 0.02\) |
Wang et al. | \((7.2 \pm 0.5) \times 10^{-4}\) | \(7.0 \pm 0.2\) | |
This work | \((3 \pm 2) \times 10^{-6}\) | \(11.0 \pm 1.6\) | |
\(\textrm{Li}_{0.9}\textrm{F}\) | Yun et al. | \((6.1 \pm 0.3) \times 10^{-4}\) | \(7.1 \pm 1.4\) |
Wang et al. | \((5.5 \pm 0.2) \times 10^{-4}\) | \(6.810 \pm 0.013\) | |
This work | \((9.0 \pm 1.7) \times 10^{-7}\) | \(5.1 \pm 0.5\) | |
\(\textrm{Li}_{1.1}\textrm{F}\) | Yun et al. | \((1.5 \pm 0.3) \times 10^{-5}\) | \(7.6 \pm 0.5\) |
Wang et al. | \((8.2 \pm 1.3) \times 10^{-6}\) | \(6.22 \pm 0.04\) | |
This work | \((4.0 \pm 1.2) \times 10^{-7}\) | \(6.0 \pm 0.8\) |
