Multi-component fuel drop-wall interactions at high ambient pressures

Novel lithium-nitrogen compounds at ambient and high pressures

Using ab initio evolutionary simulations, we predict the existence of five novel stable Li-N compounds at pressures from 0 to 100 GPa (Li13N, Li5N, Li3N2, LiN2, and LiN5). Structures of these compounds contain isolated N atoms, N2 dimers, polyacetylene-like N chains and N5 rings, respectively. The structure of Li13N consists of Li atoms and Li12N icosahedra (with N atom in the center of the Li1...

Optical properties of Bi2Te2Se at ambient and high pressures

The temperature dependence of the complex optical properties of the three-dimensional topological insulator Bi2Te2Se is reported for light polarized in the a-b planes at ambient pressure, as well as the effects of pressure at room temperature. This material displays a semiconducting character with a bulk optical gap of Eg 300 meV at 295 K. In addition to the two expected infrared-active vibrati...

Calcium peroxide from ambient to high pressures.

Structures of calcium peroxide (CaO2) are investigated in the pressure range 0-200 GPa using the ab initio random structure searching (AIRSS) method and density functional theory (DFT) calculations. At 0 GPa, there are several CaO2 structures very close in enthalpy, with the ground-state structure dependent on the choice of exchange-correlation functional. Further stable structures for CaO2 wit...

Adsorption at High Pressures

for : “ Calcium peroxide from ambient to high pressures ”

In our searches, we use a lower plane-wave basis cutoff of 500 eV and a coarser k-point sampling density of 2π×0.07 Å−1 along with ultrasoft pseudopotentials generated by the castep code. Once low-enthalpy candidate structures have been identified, we proceed with the higher basis cutoff energy of 800 eV and k-point sampling density of 2π×0.03 Å−1. All results presented in the main paper use th...