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. 2020 May 13;124(23):12286–12294. doi: 10.1021/acs.jpcc.0c02551

Table 8. Calculated Diffusion Energy Barriers for Collaborative Diffusion Mechanisms with Simultaneous Jumps of Li Vacancy and Tritiuma.

  barrier (eV)
pathway forward reverse
VLi1–1 → VLi1, T(f)Li10 → T(c)Li1 1.22 1.36
VLi1–1 → VLi2, (f)Li10 → T(a)Li2 0.98 1.00
VLi3–1 → VLi1, T(c)Li30 → T(f)Li1 1.72 1.58
VLi3–1 → VLi2, T(c)Li30 → T(a)Li2 1.29 1.15
a

Alphabets in the brackets represent the exact tritium sites in the Li vacancy.