Related papers: Ab initio Study on Lithium Anode Interface Instabi…
The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…
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…
Atomic interface engineering (AIE) is critical for advancing technologies in energy storage, catalysis, and microelectronics. In anode-less lithium metal batteries (ALLMBs), AIE is essential for controlling interfacial chemistry governing…
The structure and thickness of the electrical double layer (EDL) at carbon electrodes strongly influence electrochemical performance, yet remain poorly understood in super-concentrated aqueous electrolytes. Here we combine classical and…
Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable…
Next generation batteries based on lithium (Li) metal anodes have been plagued by the dendritic electrodeposition of Li metal on the anode during cycling, resulting in short circuit and capacity loss. Suppression of dendritic growth through…
The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Experimental studies have shown that, depending on the…
In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…
Magnetohydrodynamically induced interface instability in liquid metal batteries is analyzed. The batteries are represented by a simplified system in the form of a rectangular cell, in which strong vertical electric current flows through…
We study numerically and analytically the instabilities associated with phase separation in a solid layer on which an external material ux is imposed. The first instability is localized within a boundary layer at the exposed free surface by…
In this paper, we propose a liquid core suspended photonic crystal fiber (LCSPCF) as a potential waveguide structure for nonlinear applications. We emphasize the dramatic improvement of the nonlinear properties of the PCF through the…
We report the superconducting transition temperature of 6Li between 16-26 GPa, the lightest system to exhibit superconductivity to date. The superconducting phase diagram of 6Li is compared to that of 7Li through simultaneous measurement in…
In the past few years, the meteoric development of hybrid organic--inorganic perovskite solar cells (PSC) astonished the community. The efficiency has already reached the level needed for commercialization; however, the instability hinders…
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…
The high lattice mismatched SiC/Si(001) interface was investigated by means of combined classical and ab initio molecular dynamics. Among the several configurations analyzed, a dislocation network pinned at the interface was found to be the…
Silicon is one of the most promising anode materials for Lithium-ion batteries. Silicon endures volume changes upon cycling, which leads to subsequent pulverization and capacity fading. These drawbacks lead to a poor lifespan and hamper the…
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…
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…
Volume expansion and elastic softening of Sn anode on lithiation result in mechanical degradation and pulverization of Sn, affecting the overall performance of Li-Sn batteries. It can however be overcome by using exotic high pressure…
Electronic structure calculations carried out to estimate the free energies of Na(aq)+ exchange for lithium in LiM2(PO4)3 (LMP, M=Si4+,Ge4+,Ti4+,Sn4+,Zr4+) and Li1+xAlxM2-x(PO4)3 (LAMP; M=Ge4+,Ti4+, between 0 and 0.5) compounds in seawater.…