Fig. 3 | Scientific Reports

Fig. 3

From: Radiation-induced thermal conductivity degradation in LiAlO2 and LiAl5O8 investigated by molecular dynamics

Fig. 3

Splined energy versus interatomic distance curves for all relevant atomic pairs after combining the ReaxFF potentials with the Ziegler–Biersack–Littmark (ZBL) short-range repulsion. The plots show the transition from ReaxFF to ZBL repulsion at short distances (< 1 Å) for (a) Li–O, (b) Al–O, (c) Al–Li, (d) Al–Al, (e) Li–Li, and (f) O–O interactions.

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