Study of high-pressure thermophysical properties of orthocarbonate SrCO using deep learning molecular dynamics simulations.

The exploration of the physical attributes of the recently discovered orthocarbonate SrCO is significant for comprehending the carbon cycle and storage mechanisms within the Earth's interior. In this study, first-principles calculations are initially used to examine the structural phase transitions of SrCO polymorphs within the range of lower mantle pressures. The results suggest that SrCO with the phase exhibits a minimal enthalpy between 8.

Novel superhard semiconducting structures of CBN predicted using the first-principles approach.

Using first-principles calculations, we predicted three novel superhard semiconducting structures of CBN with a space group of 31. We investigated their mechanical properties and electronic structures up to 100 GPa. These three structures were successfully derived by substituting carbon (C) atoms with isoelectronic boron (B) and nitrogen (N) atoms in the 31 phase, which is the most stable structure of BCN and exhibits exceptional mechanical properties.