Molecular dynamics simulation of lithium diffusion in Li2O–Al2O3–SiO2 glasses

Predicted structure, thermo-mechanical properties and Li ion transport in LiAlF4 glass

“…Curiously, the apparent activation energy is higher at high temperatures, which is related to the migration mechanism discussed in the next section. The activation energies are consistent with values observed for other lithium ion conducting materials developed for lithium battery applications (e.g., 0.37 eV for Li 0.7 TiS 2 ) [30], but lower than those of lithium containing silicate glasses of the Li 2 O-Al 2 O 3 -SiO 2 system, which have reported values of between 0.68 and 0.78 eV, depending on composition [31]. Neither Al ions nor F ions undergo any translational diffusion on the time scale of these simulations.…”

Lithium conductivity in glasses of the Li2O–Al2O3–SiO2system

“…52 As a consequence, the activation energy for lithium migration increases, which is consistent with the electrical conductivity data of our study. Molecular dynamics simulations indicate the absence of phase separation and/or channel formation in alkali aluminosilicate glasses containing significant amounts of NBOs, 52,64,65 consistent with the Raman spectra of the glasses. The driving force for clustering in the alkali silicate glasses is the optimization of oxygen polyhedra around lithium ions.…”

“…However, Terai reported a continuous increase in activation energy towards the pure silicate composition while our data indicate for lithium a maximum in activation energy at intermediate composition. Molecular dynamics simulations 52 in the xLi 2 O-(0.5 À x)Al 2 O 3 -0.5SiO 2 system also point to a maximum in activation energy between Al/Li = 0 and Al/Li = 1.…”

“…52,64,65 So we would expect a decrease in lithium diffusivity as well as in ionic conductivity towards peraluminous composition (Al/Li 4 1).…”

Structure and lithium ion diffusion in lithium silicate glasses and at their interfaces with lithium lanthanum titanate crystals

“…The coordination numbers are also increased from 3.5 to 3.9 and approach 4 for disilicate glass [19,20]. The activation energy for lithium silicate glass of previous studies is from 0.75 eV to 0.85 eV [21][22][23]. Lammert et al studied the sequence of a lithium ion which left one cluster and moved into a different one and this step is recorded as a jump [24].…”