Iskander Batyrev from the Army Research Laboratory has published an exciting study of the amorphous structures of poly-CO, P-N and N-CO extended solids under high pressure. Such solids are looked at as potential high density materials, but little is known about their amorphous phases. In the paper, https://doi.org/10.1557/adv.2019.116, evolutionary algorithm from USPEX was combined with the high-throughput DFT search based on the VASP code to produce a number of low enthalpy configurations. These were subjected to accurate CASTEP minimizations and Raman spectra calculations with Materials Studio. The results show a new amorphous structure with a covalently bonded network, and Raman spectroscopy confirms, at least for the poly-CO phase, that this structure is consistent with the experimental data.
Complete reference is:
Batyrev, I. (2019). Prediction of amorphous structure and stability of P-N and N-CO extended solids under pressure. MRS Advances, 4(2), 95-101. doi:10.1557/adv.2019.116
Victor Milman, BIOVIA Science Council