Related papers: Optimizing ionic conductivity of lithium in Li$_7$…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
The commercial realization of lithium-sulfur (Li-S) batteries is obstructed because of rapid capacity fading due to lithium polysulfides (LiPSs) dissolution into the electrolyte. In order to enhance the efficiency and performance of the…
The report of synthesis of modified Lead apatite (LK-99) with evidence of superconductivity at more than boiling water temperature has steered the whole scientific community. There have been several failures to reproduce superconductivity…
Shining light on a mixed ionic-electronic conductor induces variations in both its electronic and ionic behaviors. While optoelectronic processes in semiconductors with negligible ionic conductivities are well understood, the role of mobile…
The structural, electronic, lattice dynamics, electron-phonon coupling, and superconducting properties of the alkali-metal hydride RbH, metalized through electron-doping by the construction of the solid-solution Rb$_{1-x}$Sr$_x$H, are…
Due to the hydrolytic instability of $LiPF_6$ in carbonate-based solvents, HF is a typical impurity in Li-ion battery electrolytes. HF significantly influences the performance of Li-ion batteries, for example by impacting the formation of…
The formation of Li$_2^+$ and subsequently Li$^+$ ions, during the excitation of $^7$Li atoms to the $3S_{1/2}$ state in a $^7$Li magneto optical trap (MOT), is probed in an ion-atom hybrid trap. Associative ionization occurs during the…
The recent claimed room-temperature superconductivity in Cu-doped lead apatite at ambient pressure are under highly debate. To identify its physical origin, we studied the crystal structures, energy band structures, lattice dynamics and…
Current three-dimensional (3D) hydrodynamical model atmospheres together with NLTE spectrum synthesis, permit to derive reliable atomic and isotopic chemical abundances from high-resolution stellar spectra. Not much is known about the…
We present a first-principles study of the formation and migration of native defects in lithium hydride (LiH), a material of interest in hydrogen storage and lithium-ion batteries. We find that the negatively charged lithium vacancy and…
The ion conductivity of a solid-state ion conductor generally increases exponentially upon reduction in ion migration barrier. For prevalent cathode material LiCoO2, the room-temperature ion conductivity and migration barrier are…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Capacity degradation and destructive hazards are two core challenges for lithium-ion batteries at high temperatures, which need to be solved urgently. Adding flame retardants or fire extinguishing agents can only achieve one-time…
Density functional calculations are carried out to understand and tailor the electrochemical profile diffusivity, band gap and open circuit voltage of transition metal doped olivine phosphate $LiFe_{1-x}M_{x}PO_{4}$ (M = V, Cr, Mn, Co and…
Defect pyrochlore oxides have attracted a great interest as promising luminescent materials due to their flexible composition and high electron/hole mobility. In this work, we investigate the structural and electronic properties of…
Recently, considerable efforts have been made on research and improvement for Ni-rich lithium-ion batteries to meet the demand from vehicles and grid-level large-scale energy storage. Development of next-generation high-performance…
High thermoelectric energy conversion efficiency requires a large figure-of-merit, zT, over a broad temperature range. To achieve this, we optimize the carrier concentrations of n-type PbTe from room up to hot-end temperatures by co-doping…
Dendrite formation during electrodeposition while charging lithium metal batteries compromises their safety. While high shear modulus solid-ion conductors (SICs) have been prioritized to resolve pressure-driven instabilities that lead to…
Recently, dinitriles (NC(CH2)nCN) and especially adiponitrile (ADN, n=4) have attracted the attention as secure electrolyte solvents due to their chemical stability, high boiling points, high flash points and low vapor pressure. The good…
The addition of filler particles to polymer electrolytes is known to increment their ionic conductivity (IC). A detailed understanding of how the interactions between the constituent materials are responsible for the enhancement, remains to…