相关论文: High Temperature Raman analysis of Hydrogen Phase …

We present a technique for extracting Raman intensities from ab initio molecular dynamics (MD) simulations at high temperature. The method is applied to the highly anharmonic case of dense hydrogen up to 500 K for pressures ranging from 180…

We present and evaluate an efficient method for simulating Raman spectra from molecular dynamics (MD) calculations {\it without} defining normal modes. We apply the method to high pressure hydrogen in the high-temperature "Phase IV": a…

The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…

Two new phases of hydrogen have been discovered at room temperature in Ref.1: phase IV above 220 GPa and phase V above ~270 GPa. In the present work we have found a new phase VI at P~360 GPa and T<200 K. This phase is likely metallic as…

The recent discovery of phase IV of solid hydrogen and deuterium consisting of two alternate layers of graphenelike three-molecule rings and unbound H2 molecules have generated great interests. However, vibrational nature of phase IV…

A vast amount of Raman spectroscopic data, obtained using diamond anvil cell technique under in situ high pressure-temperature conditions, has been used for mapping the phase transitions of hydrogen in the temperature range of 300 K to 900…

We report Raman scattering and visible to near-infrared absorption spectra of solid hydrogen under static pressure up to 285 GPa at 85-140 K. We obtain pressure dependences of vibron and phonon modes in agreement with previously determined…

We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…

Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV,…

By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…

The vibrational and structural properties of a hydrogen-rich Group IVa hydride, Ge(CH$_3$)$_4$, are studied by combining Raman spectroscopy and synchrotron X-ray diffraction measurements at room temperature and at pressures up to 30.2 GPa.…

We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…

Systematic first-principles molecular dynamics (MD) simulations with long simulation times (7-13 ps) for phase IV of solid hydrogen using different supercell sizes of 96, 288, 576, and 768 atoms established that the diffusive proton motions…

A new phase V of hydrogen was recently claimed in experiments above 325 GPa and 300 K. Due to the extremely small sample size at such record pressures the measurements were limited to Raman spectroscopy. The experimental data on increase of…

A torsional oscillator study of solid para-hydrogen has been carried out down to 20 mK in search for evidence of superfluidity. This work was inspired by the observation of the supersolid phase in solid He-4. We found evidence of a possible…

We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…

We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…

We characterize a novel orthorhombic phase (gamma) of NaAlH4, discovered using first-principles molecular dynamics, and discuss its relevance to the dehydrogenation mechanism. This phase is close in energy to the known low-temperature…

The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is found confirming that an accurate treatment of exchange and…

The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…