Related papers: Atomistic mechanisms underlying the maximum in dif…
We have performed long time-scale molecular dynamics simulations of the cubic and tetragonal phases of the solid lithium-ion--electrolyte Li$_{7}$La$_{3}$Zr$_{2}$O$_{12}$ (LLZO), using a first-principles parameterised interatomic potential.…
Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolyte for next-generation all-solid-state batteries. The unique crystal structure of LZCs plays a crucial role in facilitating lithium-ion mobility,…
Garnet-type Li7La3Zr2O12 (LLZO) is a solid electrolyte material with a low-conductivity tetragonal and a high-conductivity cubic phase. Using density-functional theory and variable cell shape molecular dynamics simulations, we show that the…
Disordered rocksalt Li-excess (DRX) compounds have emerged as promising new cathode materials for lithium-ion batteries, as they can consist solely of resource-abundant metals and eliminate the need for cobalt or nickel. A deeper…
An all solid-state thin film lithium ion battery has been touted the holy grail for energy storage technology ever since the inception of the first one in 1986 by Keiichi Kanehori. Solid-state batteries provide the distinct advantage of…
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…
All-solid-state lithium batteries promise significant improvements in energy density and safety over traditional liquid electrolyte batteries. The Al-doped AlxLi7-3xLa3Zr2O12 (LLZO) solid-state electrolyte shows excellent potential given…
Aliovalent doping in an oxide material introduces modifications in the valence state of the host cation and often leads to tailoring the oxygen content in the lattice. Moreover, if the dopant cation is larger than the host cation, the…
We use a combination of ab initio calculations and statistical mechanics to investigate the substitution of Li+ for Mg2+ in magnesium hydride (MgH2) accompanied by the formation of hydrogen vacancies with positive charge (with respect to…
Despite significant potential as energy storage materials for electric vehicles due to their combination of high energy density per unit cost and reduced environmental and ethical concerns, Co-free lithium ion batteries based off layered Mn…
An atomistic study of the order-effect occurring in Li$_{x}$CoO$_{2}$ at $x=0.5$ is presented and an explanation for the computationally and experimentally observed dip in the Li diffusivity is proposed. Configurations where a single…
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…
Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides…
Garnet-type Li$_{6.25}$Al$_{0.25}$La$_3$Zr$_2$O$_{12}$ (Al-LLZO) solid electrolytes are promising for all-solid-state batteries but are limited by interfacial resistance. In this work, dense and graded tri-layer Al-LLZO electrolytes were…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…
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…
In order to replace the conventional liquid electrolytes by solid electrolytes, high room temperature ionic conductivity is required. To achieve such high ionic conductivity, the series Li7-3xGaxLa3Zr1.9Ge0.1O12 was prepared by solid-state…
A lithium-doped magnesium hydride Li$_2$MgH$_{16}$ was recently reported [Y. Sun $et$ $al$., Phys. Rev. Lett. {\bf 123}, 097001 (2019)] to exhibit the highest ever predicted superconducting transition temperature $T_{\rm c}$ under high…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
Halide solid-state electrolytes have emerged as promising candidates for all-solid-state lithium batteries due to their high oxidative stability and deformability, yet their moderate ionic conductivity remains a bottleneck. While…