Abstract
Low dimensional sodium diffusion preferentially through interstitial sites.
Highlights
Research on metal ion batteries is progressively helping to make lighter, faster charging, safer, more stable, and more cost-effective batteries[1, 2]
We have identified that the Na-dominated low-frequency anharmonic phonons strongly contribute to the thermal expansion
bond valence energy landscape (BVEL) analysis dDidOI:n1o0.t10p3Vr9iee/wDd1AiMrctiAct0lea0O9nn6lyi3nJe other new pathways for Na diffusion, which confirms that our ab-initio molecular dynamics (AIMD) simulations (~50 ps) have taken care of all possible pathways
Summary
Research on metal ion batteries is progressively helping to make lighter, faster charging, safer, more stable, and more cost-effective batteries[1, 2]. Later many Na-ion conductors have been discovered 14-17, including the suDlOfIi:d10e.1c03oV9ime/wDp1AMrotiAcu0len0O9dn6lsi3nJe 18-20 that exhibit very high ionic conductivity suitable for application in batteries. These materials’ stability, safety, and performance are related to their thermodynamic and transport behavior (such as their thermal expansion, phase transitions, electronic and ionic conductivity 21). The jump-length information is helpful to survey the possible pathways for migration, while residence time provides information about the shallowness of potential energy surface along those pathways These can be used to tune the material design to optimize the conductivity. We have identified the critical influence of the interstitial site on the long-range Na diffusion
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