ReaxFF molecular dynamics for lithium is reliable below 800 K but underestimates density and overestimates diffusivity at higher temperatures, producing an artificial low-density liquid.
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Suitability of ReaxFF potential for MD modelling of lithium across low and high temperatures
ReaxFF molecular dynamics for lithium is reliable below 800 K but underestimates density and overestimates diffusivity at higher temperatures, producing an artificial low-density liquid.