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We perform molecular dynamics simulations to study lithium dynamics in amodel of LiPO$_3$ glass at temperatures below the glass transition. Astraightforward analysis of the ionic trajectories shows that lithium diffusionresults from jumps between sites that are basically unmodified on the timescale of the lithium ionic relaxation. This allows us a detailed identificationand characterization of the sites. The results indicate that the number oflithium sites is only slightly bigger than the number of lithium ions so thatthe fraction of vacant sites is very limited at every instant. Mapping theionic trajectories onto series of jumps between the sites provides directaccess to lithium jump dynamics. For each site, we determine the mean residencetime $\tau_s$ and the probability $p_s^b$ that a jump from this site to anothersite is followed by a direct backjump. While a broad distribution $G(\lg\tau_s)$ shows that different sites feature diverse lithium dynamics, highvalues of $p_s^b$ give direct evidence for back-and-forth jumps. We furtherstudy how the local glass structure and the local energy landscape affectlithium jump dynamics. We observe substantial effects due to the energylandscape, which are difficult to capture within single-particle approaches.Comment: 10 pages, 8 figure

physical review. b, condensed matter and materials physics

Identification of lithium sites in a model of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">LiPO</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>glass: Effects of the local structure and energy landscape on ionic jump dynamics

Identification of lithium sites in a model ofLiPO3glass: Effects of the local structure and energy landscape on ionic jump dynamics