The properties of materials at extreme pressure and temperature conditions are important in geophysics and planetary science. The discovery of several thousand extrasolar planets have revealed an unexpected diversity in planet masses and radii. This includes Super-Earth and Mini-Neptune planets, which have no analogues in our solar system. Pressures in their interiors reach tens of megabars, which is beyond the reach of most, but not all laboratory experiments. Progress in charactering material at extreme conditions has also been made with ab initio computer simulations, which we employed for this presentation. At high pressure, new compounds may form and immiscible materials may become miscible. We will discuss both effects when we present novel H2O-NaCl and carbon oxide compounds that we obtained with random structure search methods that involve symmetry constraints. A number of structures will be discussed that we predict to form at megabar pressures.

Prediction of novel H2O-NaCl and carbon oxide compounds at extreme conditions

256th National Meeting (2018)

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