Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study

Lithium-assisted plastic deformation of silicon electrodes in lithium-ion batteries: a first-principles theoretical study.

Silicon can host a large amount of lithium, making it a promising electrode for high-capacity lithium-ion batteries. Recent experiments indicate that silicon experiences large plastic deformation upon Li absorption, which can significantly decrease the stresses induced by lithiation and thus mitigate fracture failure of electrodes. These issues become especially relevant in nanostructured elect...

First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery

The lithium-air chemistry is an interesting candidate for the next-generation batteries with high specific energy. However, this new battery technology is facing substantial challenges, such as a high overpotential upon charging, poor reversibility, and low power density. Using first-principles calculations, we study the oxygen evolution reaction (OER) on the low-index surfaces of lithium perox...

First principles study of lithium insertion in bulk silicon.

Si is an important anode material for the next generation of Li ion batteries. Here the energetics and dynamics of Li atoms in bulk Si have been studied at different Li concentrations on the basis of first principles calculations. It is found that Li prefers to occupy an interstitial site as a shallow donor rather than a substitutional site. The most stable position is the tetrahedral (T(d)) si...

Deuterium Treatment Effects on Lithium and Tin-lithium Sputtering in Solid and Liquid Phase

The absolute sputtering yields of D+, He+and r.r on solid, liquid lithium and liquid tinlithium have been successfully measured and modeled at low energies in the Ion-surface InterAction Experiment (IIAX). IIAX is used in this work to determine the dependence of Li erosion on the use of hydrogen isotopes to treat liquid metal surfaces of both liquid lithium and liquid tin-lithium. Earlier data ...

Surface effects on the structure and lithium behavior in lithiated silicon: A first principles study