First-principles simulations of warm dense lithium fluoride.

Ion structure in warm dense matter: benchmarking HNC by first principle simulations

We investigate the microscopic structure of strongly coupled ions in warm dense matter using ab initio simulations (DFT-MD) and hypernetted chain equations (HNC). We demonstrate that an approximate treatment of quantum effects by weak pseudo-potentials fails to describe the highly degenerate electrons in warm dense matter correctly. However, one component HNC calculations for the ions agree wel...

First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium

First-principles equation of state and electronic properties of warm dense oxygen.

We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of 1-100 g cm(-3) and 10(4)-10(9) K. By combining results from PIMC and DFT-MD, we are able to compute pressures and internal energies from first-principles at all tem...

Evolution of elastic x-ray scattering in laser-shocked warm dense lithium.

We have studied the dynamics of warm dense Li with near-elastic x-ray scattering. Li foils were heated and compressed using shock waves driven by 4-ns-long laser pulses. Separate 1-ns-long laser pulses were used to generate a bright source of 2.96 keV Cl Ly- alpha photons for x-ray scattering, and the spectrum of scattered photons was recorded at a scattering angle of 120 degrees using a highly...

Effect of Calcination Temperature and Li / TFA Molar Ratio on Morphology and Phase of Lithium Fluoride Nanoparticles Produced by Fluorolytic Sol-Gel Method

In this research, synthesis of lithium fluoride (LiF) nanoparticles  by fluorolytic sol-gel method has been studied. Moreover, the effect of lithium ion to fluorine source molar ratio and calcination temperature on particle size and phase of LiF nanoparticles were investigated. Lithium acetate (C2H3LiO2), trifluoroacetic acid (TFA), ethylene glycol monobutyl ether and oleic acid were used as so...