RESUMO
Carbon is one of the most important elements for both industrial applications and fundamental research, including life, physics, chemistry, materials, and even planetary science. Although theoretical predictions on the transition from diamond to the BC8 (Ia3[over ¯]) carbon were made more than thirty years ago, after tremendous experimental efforts, direct evidence for the existence of BC8 carbon is still lacking. In this study, a machine learning potential was developed for high-pressure carbon fitted from first-principles calculations, which exhibited great capabilities in modeling the melting and Hugoniot line. Using the molecular dynamics based on this machine learning potential, we designed a thermodynamic pathway that is achievable for the double shock compression experiment to obtain the elusive BC8 carbon. Diamond was compressed up to 584 GPa after the first shock at 20.5 km/s. Subsequently, in the second shock compression at 24.8 or 25.0 km/s, diamond was compressed to a supercooled liquid and then solidified to BC8 in around 1 ns. Furthermore, the critical nucleus size and nucleation rate of BC8 were calculated, which are crucial for nano-second x-ray diffraction measurements to observe BC8 carbon during shock compressions. The key to obtaining BC8 carbon lies in the formation of liquid at a sufficient supercooling. Our work provides a feasible pathway by which the long-sought BC8 phase of carbon can be reached in experiments.
RESUMO
Silica, water, and hydrogen are known to be the major components of celestial bodies, and have significant influence on the formation and evolution of giant planets, such as Uranus and Neptune. Thus, it is of fundamental importance to investigate their states and possible reactions under the planetary conditions. Here, using advanced crystal structure searches and first-principles calculations in the Si-O-H system, we find that a silica-water compound (SiO_{2})_{2}(H_{2}O) and a silica-hydrogen compound SiO_{2}H_{2} can exist under high pressures above 450 and 650 GPa, respectively. Further simulations reveal that, at high pressure and high temperature conditions corresponding to the interiors of Uranus and Neptune, these compounds exhibit superionic behavior, in which protons diffuse freely like liquid while the silicon and oxygen framework is fixed as solid. Therefore, these superionic silica-water and silica-hydrogen compounds could be regarded as important components of the deep mantle or core of giants, which also provides an alternative origin for their anomalous magnetic fields. These unexpected physical and chemical properties of the most common natural materials at high pressure offer key clues to understand some abstruse issues including demixing and erosion of the core in giant planets, and shed light on building reliable models for solar giants and exoplanets.
RESUMO
Silica (SiO_{2}), as a raw material of silicon, glass, ceramics, abrasive, and refractory substances, etc., is of significant importance in industrial applications and fundamental research such as electronics and planetary science. Here, using a crystal structure searching method and first-principles calculations, we predicted that a ground state crystalline phase of silica with R3[over ¯] symmetry is stable at around 645-890 GPa, which contains six-, eight-, and nine-coordinated silicon atoms and results in an average coordination number of eight. This mixed-coordination silica fills in the density, electronic band gap, and coordination number gaps between the previously known sixfold pyrite-type and ninefold Fe_{2}P-type phases, and may appear in the core or mantle of super-Earth exoplanets, or even the solar giant planets such as the Neptune. In addition, we also found that some silicon superoxides, Cmcm SiO_{3} and Ccce SiO_{6}, are stable in this pressure range and may appear in an oxygen-rich environment. Our finding enriches the high-pressure phase diagram of silicon oxides and improves understanding of the interior structure of giant planets in our solar system.
