相关论文: Comparison of computational methods for the electr…
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…
The formation and stability of the solid electrolyte interphase (SEI) play a central role in determining the long-term performance and safety of modern electrochemical energy storage systems. Despite decades of research, the SEI's…
Computational modelling offers a cost-effective and time-efficient alternative to experimental studies in biomedical engineering. In cardiac electro-mechanics, finite element method (FEM)-based simulations provide valuable insights into…
The rolling pad instability is caused by electromagnetic interactions in systems of horizontal layers with strongly different electric conductivities. We analyze the instability for a simplified model of a liquid metal battery (LMB), a…
Electronic stopping cross sections (SCS) of nickel, silicon and nickel-silicon alloys for protons and helium (He) ions are studied in the regime of medium and low energy ion scattering, i.e., for ion energies in the range from 500 eV to 200…
The discovery of quasicrystals phases and approximants in Al(rich)-Mn system has revived the interest for complex aluminides containing transition-metal atoms. On one hand, it is now accepted that the Hume-Rothery stabilization plays a…
In recent years there has been a major interest in developing all solid state batteries, for the sake of safety (issues due to toxic and flammable organic liquid electrolytes are well known) as well as of high energy density…
Achieving Li-S batteries' promise of significantly higher gravimetric energy density and lower cost than Li-ion batteries requires researchers to delineate the most important factors affecting the performance of this technology. By encoding…
Fast lithium transport across the solid-state electrolyte (SSE)/lithium metal anode interface is critical for high-performance all-solid-state batteries. Uncovering the complex lithium dynamics governed by diverse local environments in the…
The most promising solid electrolytes for all-solid-state Li batteries are oxide and sulfide ceramics. Current ceramic solid electrolytes are brittle and lack the toughness to withstand the mechanical stresses of repeated charge and…
Electrochemical interfaces are crucial in catalysis, energy storage, and corrosion, where their stability and reactivity depend on complex interactions between the electrode, adsorbates, and electrolyte. Predicting stable surface structures…
Amorphous solids, such as glasses, have complex responses to deformations, with significant consequences in material design and applications. In this respect two intertwined aspects are important: stability and reversibility. It is crucial…
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…
First principles calculations based on hybrid density functional theory have been used to study the electronic and geometric properties of armchair silicon and germanium nanotubes ranging from A (3, 3) through A (9, 9). The approach used is…
Understanding rapid solidification behavior at velocities relevant to additive manufacturing (AM) is critical to controlling microstructure selection. Although in-situ visualization of solidification dynamics is now possible, systematic…
Structural stability is a necessary condition for successful construction of an assembly. However, designing a stable assembly requires a non-trivial effort since a slight variation in the design could significantly affect the structural…
Advancement of solid state electrolytes (SSEs) for all solid state batteries typically focuses on modification of a parent structural framework for improved conductivity, \textit{e.g.} cation substitution for an immobile ion or varying the…
Lithium metal batteries (LMBs), when coupled with a localized high-concentration electrolyte and a high-voltage nickel-rich cathode, offer a solution to the increasing demand for high energy density and long cycle life. However, the…
Accurate and reliable State Of Health (SOH) estimation for Lithium (Li) batteries is critical to ensure the longevity, safety, and optimal performance of applications like electric vehicles, unmanned aerial vehicles, consumer electronics,…
Several electrochemical and electrical energy storage devices are reported every day, with the claim of outperforming the established ones. The use of newer materials and recent advanced techniques to synthesize and/or assemble them into a…