2019
DOI: 10.1021/acs.chemmater.9b02311
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Li+ Transport Mechanism at the Heterogeneous Cathode/Solid Electrolyte Interface in an All-Solid-State Battery via the First-Principles Structure Prediction Scheme

Abstract: High interfacial resistance between a cathode and solid electrolyte (SE) has been a long-standing problem for all-solid-state batteries (ASSBs). Though thermodynamic approaches suggested possible phase transformations at the interfaces, direct analyses of the ionic and electronic states at the solid/solid interfaces are still crucial. Here, we used our newly constructed scheme for predicting heterogeneous interface structures via the swarm-intelligence-based crystal structure analysis by particle swarm optimiz… Show more

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Cited by 66 publications
(95 citation statements)
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“…Lithium ion transference number (t Li + ) is an important index for evaluating the lithium ion migration capacity of electrolyte [ 46 ]. The low t Li + may cause serious concentration polarization of the electrolyte during charging and discharging process, resulting in uneven deposition of lithium ions and ultimately affecting the cycle rate performance of the battery [ 47 , 48 ].…”
Section: Resultsmentioning
confidence: 99%
“…Lithium ion transference number (t Li + ) is an important index for evaluating the lithium ion migration capacity of electrolyte [ 46 ]. The low t Li + may cause serious concentration polarization of the electrolyte during charging and discharging process, resulting in uneven deposition of lithium ions and ultimately affecting the cycle rate performance of the battery [ 47 , 48 ].…”
Section: Resultsmentioning
confidence: 99%
“…recently developed a prediction scheme to interpret the lattice‐mismatch crystal structure of the interface by a so‐called particle swarm optimization (CALYPSO) method in which lateral and vertical displacements were considered. [ 128 ] Combining the CALYPSO method with DFT calculations, six types of LiCoO 2 /Li 3 PS 4 interface structures were found, which are shown in Figure 10 . Simulations revealed that the most energetically favorable interface involves the formation of cobalt sulfide and phosphorus oxide with both cation (Co and P) and anion (S and O) interdiffusion at the interface.…”
Section: Interface Challenges and Tailoring Strategiesmentioning
confidence: 99%
“…For the cathode, LiCoO 2 was used as it is the most common transition metal (TM) oxide-based cathode used in both commercial LIBs as well as ASSBs reported in the literature. 17,20,21 While the Li | Li 6 PS 5 Cl | LiCoO 2 configuration is used in this study, the processes developed are designed to be applicable to other chemistries as well.…”
Section: Assb Recycling Modelmentioning
confidence: 99%