Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable
changes in structural and electronic properties under compression. There has been intense …

As a key material for lithium metal batteries (LMBs), lithium metal is one of the most
promising anode materials to break the bottleneck of battery energy density and a commonly …

A graph-based order parameter, based on the topology of the graph itself, is introduced for
the characterization of atomistic structures. The order parameter is universal to any …

The melting curve of lithium between ambient pressure and 64 GPa is measured by
detection of an abrupt change in its electrical resistivity at melting and by visual observation …

We present a technique for extracting Raman intensities from ab initio molecular dynamics
(MD) simulations at high temperature. The method is applied to the highly anharmonic case …

We report the metal (0–80 GPa)–semiconductor (o C 40, 80–120 GPa)–metal (o C 24,> 120
GPa) transitions of lithium under compression, as observed through simultaneous electrical …

We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using
ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K …

Using in situ optical spectroscopy we have investigated the temperature stability of the
mixed atomic and molecular phases IV of dense deuterium and hydrogen. Through a series …

The melting point of liquid lithium near zero pressure is studied with large-scale orbital-free
first-principles molecular dynamics (OF-FPMD) in the isobaric-isothermal ensemble. We …

Using a combination of the Raman spectroscopy and density functional theory calculations
on dense hydrogen-deuterium mixtures of various concentrations, we demonstrate that, at …