Related papers: Accurate Description of Ion Migration in Solid-Sta…
Sodium-ion batteries (SIBs) share similar electrochemistry with Li but offer several advantages, including high abundance in nature and low cost, as well as suitability for fast charging due to a Na-ion mobility higher than that of Li. The…
Phonon liquid-like thermal conduction in the solid state enables superionic conductors to serve as efficient thermoelectric device candidates. While liquid-like motion of ions effectively suppresses thermal conductivity (\kappa), their high…
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…
Ionic mobility determines the rate performance of several applications, such as batteries, fuel cells, and electrochemical sensors and is exponentially dependent on the migration barrier ($E_m$), a difficult to measure/calculate quantity.…
We describe an approach based on non-equilibrium molecular dynamics (NEMD) simulations to calculate the ionic mobility of solid ion conductors such as solid electrolytes from first-principles. The calculations are carried out in finite…
Superionic conductors, or solid-state ion-conductors surpassing 0.01 S/cm in conductivity, can enable more energy dense batteries, robust artificial ion pumps, and optimized fuel cells. However, tailoring superionic conductors require…
To accelerate the development of novel ion-conducting materials, we present a general graph-theoretic analysis framework for ion migration in any crystalline structure. The nodes of the graph represent metastable sites of the migrating ion…
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…
Solid-state electrolytes (SSEs) are attractive for next-generation lithium-ion batteries due to improved safety and stability but their low room-temperature ionic conductivity hinders practical application. Experimental synthesis and…
Analysis of ion-kinetic instabilities in solar wind plasmas is crucial for understanding energetics and dynamics throughout the heliosphere, as evident from spacecraft observations of complex ion velocity distribution functions (VDFs) and…
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds,…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
Solid-state electrolytes are essential in the development of all-solid-state batteries. While density functional theory (DFT)-based nudged elastic band (NEB) and ab initio molecular dynamics (AIMD) methods provide fundamental insights on…
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…
Unlike most static material properties widely studied in the machine learning literature, ionic transport properties are inherently dynamic, making their fast and accurate prediction from static atomic structures challenging. The current…
Given the vast compositional possibilities Na$_nM_mM_{m'}$Si$_{3-p-a}$P$_p$As$_a$O$_{12}$, Na-ion superionic conductors (NASICON) are attractive but complicate for designing materials with enhanced room-temperature Na-ion conductivity…
Solid-state electrolytes (SSEs) require ionic conductivities that are competitive with liquid electrolytes to realize applications in all-solid state batteries. Although numerous materials have been discovered, the underlying mechanisms…