Related papers: Unraveling Lithium Dynamics in Solid Electrolyte I…
The rapid development of computational materials science powered by machine learning (ML) is gradually leading to solutions to several previously intractable scientific problems. One of the most prominent is machine learning interatomic…
The formation of passivating films is a common aging phenomenon, for example in weathering of rocks, silicon, and metals. In many cases, a dual-layer structure with a dense inner and a porous outer layer emerges. However, the origin of this…
The solid electrolyte interphase (SEI) is detrimental for rechargeable batteries performance and lifetime. Understanding its formation requires analytical techniques that provide molecular level insight. Here dynamic nuclear polarization…
The lithium transport mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
In lithium ion batteries, Li+ intercalation and processes associated with passivation of electrodes are governed by applied voltages, which are in turn associated with free energy changes of Li+ transfer (Delta G_t) between the solid and…
Ion transport in concentrated electrolytes plays a fundamental role in electrochemical systems such as lithium ion batteries. Nonetheless, the mechanism of transport amid strong ion-ion interactions remains enigmatic. A key question is…
Lithium ortho-thiophosphate (Li$_3$PS$_4$) has emerged as a promising candidate for solid-state-electrolyte batteries, thanks to its highly conductive phases, cheap components, and large electrochemical stability range. Nonetheless, the…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…
Accurate prediction of lithium-ion battery lifespan is vital for ensuring operational reliability and reducing maintenance costs in applications like electric vehicles and smart grids. This study presents a hybrid learning framework for…
Further technological advancement of both lithium-ion and emerging battery technologies can be catalyzed by an improved understanding of the chemistry and working mechanisms of the solid electrolyte interphases (SEIs) that form at…
Understanding ionic transport in halide solid electrolytes is essential for advancing next-generation solid-state batteries. This work demonstrates the effectiveness of fine-tuning the Crystal Hamiltonian Graph Network (CHGNet) universal…
Alkali metal anodes paired with solid ion conductors offer promising avenues for enhancing battery energy density and safety. To facilitate rapid ion transport crucial for fast charging and discharging, it is essential to understand point…
Ion transport across solid solid interfaces is often slower than through the bulk of a material, impeding the charge and discharge rate of batteries. Designing highly conductive interfaces is challenging due to the need to probe ion…
Solid-state electrolytes (SSE) with high ion conductivity are pivotal for the development and large-scale adoption of green-energy conversion and storage technologies such as fuel cells, electrocatalysts and solid-state batteries. Yet, SSE…
Lithium superionic conductors (LSICs) are crucial for next-generation solid-state batteries, offering exceptional ionic conductivity and enhanced safety for renewable energy and electric vehicles. However, their discovery is extremely…
Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular, modeling ionic diffusion in solid-state electrolytes (SSEs)…
Mixed ionic-electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
The penetrations of lithium-ion batteries in transport, energy and communication systems are increasing rapidly. A meticulous model applicable for precise in-situ monitoring and convenient online controlling is in sought to bridge the gap…