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High Energy Density Mixed Polymeric Phase From Carbon Monoxide and Nitrogen
Zamaan Raza, Chris J. Pickard, Carlos Pinilla +1
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very…
Electron-Phonon Coupling and the Metalization of Solid Helium at Terapascal Pressures
Bartomeu Monserrat, N. D. Drummond, Chris J. Pickard +1
Solid He is studied in the pressure and temperature ranges 1-40 TPa and 0-10,000 K using first-principles methods. Anharmonic vibrational properties are calculated within a self-co…
Xenon Reacts with Iron at the Conditions of the Earth's Core
Li Zhu, Hanyu Liu, Chris J. Pickard +2
Studies of the Earth's atmosphere have shown that more than 90% of xenon (Xe) is depleted compared with its abundance in chondritic meteorites. This long-standing missing Xe parado…
Decomposition and terapascal phases of water ice
Chris J. Pickard, Miguel Martinez-Canales, Richard J. Needs
Computational searches for stable and metastable structures of water ice and other H:O compositions at TPa pressures have led us to predict that HO decomposes into HO a…
Lithiation of silicon via lithium Zintl-defect complexes
Andrew J. Morris, R. J. Needs, Elodie Salager +2
An extensive search for low-energy lithium defects in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method shows…
Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures
Xin-Zheng Li, Brent Walker, Matthew I. J. Probert +3
A combination of state-of-the-art theoretical methods has been used to obtain an atomic-level picture of classical and quantum ordering of protons in cold high-pressure solid hydro…