Figure 7
Graphical visualization of the energy profile for lithium migration by vacancy (a) and direct-hopping (b) calculated by CI-NEB is depicted by the black line and circular markers. The markers indicate the exact energy value of each distinct image obtained from the convergence of the CI-NEB algorithm and were used to calculate the energy using three different methods: ReaxFFF by Yun et al.44, Wang et al.46, and a new reparameterization, represented by blue, green, and red colored markers and line, respectively.
