First principles molecular dynamics simulations of high-pressure melting of diamond
Although the high-pressure phase diagram of carbon at extreme temperatures and pressures is in focus of theoretical and experimental dynamic compression studies, there still exist outstanding problems including disagreement between theoretical predictions and experiments. Using first-principles molecular dynamics simulations at high temperatures and pressures and employing large unit cells, we construct an accurate phase diagram of carbon using two-phase and Z-methods. In accord with previous simulations, a large positive slope of the melting line is observed for pressures from 0 to 200 GPa, whereas at pressures above 500 GPa a very small negative slope exists, which is in contrast to most of previous simulations and experiment. Our accurate results demonstrate the necessity for future dynamic compression experiments to clarify behavior of carbon at extreme conditions including its melting line.
The graphite melting temperature remains poorly determined despite the considerable effort accomplished since the work of Bundy (1963). The absence of a consensus on its melting temperature at normal conditions has been considered as a technical problem that motivated more and more sophisticated experiments. The experimental evidences of the maximum on the graphite melting curve resulted in the liquid–liquid phase transition hypothesis for liquid carbon. However this hypothesis still requires a sound evidence. In this work using atomistic methods we focus on the kinetics of graphite melting and show that the experimental puzzles can be resolved by considering the graphite melting as a process in the non-equilibrium superheated solid. The unusually slow melting kinetics results in the existence of the superheated graphite at the microsecond timescale and thus biases the measurements of its equilibrium melting temperature.
The effect of isotopic modification of diamond lattice on photoluminescence (PL) and optical absorption spectra of ensembles of SiV− centers was studied. Thin epitaxial diamond layers were grown by a microwave plasma CH4/H2 mixtures using methane enriched to 99.96% for either 12C or 13C isotopes, while the Si doping was performed by adding a small percentage of silane SiH4 into the plasma. Temperature dependent SiV−ZPL spectra in absorption were measured at 3–80 K to monitor the evolution of the ZPL fine structure. It is found that the SiV− ZPL at 736.9 nm observed in PL for 12C diamond at T = 5 K, exhibits a blue shift of 1.78 meV, to 736.1 nm in 13C diamond matrix. Narrow ZPL with the width (FWHM) of 0.09 meV (21 GHz) was measured in absorption spectra at T = 3–30 K in the Si‐doped 13C diamond. Besides the charged SiV− center, the absorption of the neutral SiV0 defect at 946 nm wavelength has also been detected. From changes observed in SiV− phonon band structure in PL with isotopic modification, the band at 64 meV was confirmed to be a local vibration mode (LVM) involving a Si atom.
Here we report targeted high-pressure synthesis of two novel high-TC hydride superconductors, P63/mmc-ThH9 and Fm3m-ThH10, with the experimental critical temperatures (TC) of 146 K and 159–161 K and upper critical magnetic fields 38 and 45 Tesla at pressures 170–175 Gigapascals, respectively. Superconductivity was evidenced by the observation of zero resistance and a decrease of TC under external magnetic field up to 16 Tesla. This is one of the highest critical temperatures that has been achieved experimentally in any compound, along with such materials as LaH10, H3S and HgBa2CaxCu2O6+z. Our experiments show that fcc-ThH10 has stabilization pressure of 85 GPa, making this material unique among all known high-TC metal polyhydrides. Two recently predicted Th-H compounds, I4/mmm-ThH4 (>86 GPa) and Cmc21-ThH6 (86–104 GPa), were also synthesized. Equations of state of obtained thorium polyhydrides were measured and found to be in excellent agreement with the theoretical calculations. New phases were examined theoretically and their electronic, phonon, and superconducting properties were calculated.
The dynamics of a two-component Davydov-Scott (DS) soliton with a small mismatch of the initial location or velocity of the high-frequency (HF) component was investigated within the framework of the Zakharov-type system of two coupled equations for the HF and low-frequency (LF) fields. In this system, the HF field is described by the linear Schrödinger equation with the potential generated by the LF component varying in time and space. The LF component in this system is described by the Korteweg-de Vries equation with a term of quadratic influence of the HF field on the LF field. The frequency of the DS soliton`s component oscillation was found analytically using the balance equation. The perturbed DS soliton was shown to be stable. The analytical results were confirmed by numerical simulations.
Radiation conditions are described for various space regions, radiation-induced effects in spacecraft materials and equipment components are considered and information on theoretical, computational, and experimental methods for studying radiation effects are presented. The peculiarities of radiation effects on nanostructures and some problems related to modeling and radiation testing of such structures are considered.