Publication date: Apr 12, 2021
Results of an ab initio structure search on the H+C+N+O quaternary space at 500GPa. The solar system’s outer planets, and many of their moons, are dominated by matter from the H–C–N–O chemical space, based on solar system abundances of hydrogen and the planetary ices H2O, CH4 , and NH3 . In the planetary interiors, these ices will experience extreme pressure conditions, around 5 Mbar at the Neptune mantle–core boundary, and it is expected that they undergo phase transitions, decompose, and form entirely new compounds. While temperature will dictate the formation of compounds, ground- state density functional theory allows us to probe the chemical effects resulting from pressure alone. These structural developments in turn determine the planets’ interior structures, thermal evolution, and magnetic field generation, among others. Despite its importance, the H–C–N–O system has not been surveyed systematically to explore which compounds emerge at high-pressure conditions, and what governs their stability. Here, we report on and analyze an unbiased crystal structure search among H–C–N–O compounds between 1 and 5 Mbar. We demonstrate that simple chemical rules drive stability in this composition space, which explains why the simplest possible quaternary mixture HCNO—isoelectronic to diamond—emerges as a stable compound and discuss dominant decomposition products of planetary ice mixtures.
No Explore or Discover sections associated with this archive record.
|175.0 MiB||280,000+ structures generated by AIRSS and optimised by CASTEP at 500GPa. See README.|
|3.0 MiB||Optimised geometries of low energy structures between 20 and 700GPa. See README|
|2.6 MiB||All data used in figures in the manuscript.|