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Register a new userIn-situ monitoring of room temperature reactions of lanthanides with nitrogen and hydrogen at low pressures
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The dissociative chemisorption of molecular nitrogen on clean lanthanide surfaces at ambient temperature and low pressure is explored. In-situ conductance measurements track the conversion from the lanthanide metals to the insulating lanthanide nitrides. A small partial pressure of oxygen ($sim 10^{-8}$ mbar) is shown to inhibit the nitridation of lanthanides at $10^{-4}$ mbar of N$_2$. The rate of nitridation as a function of nitrogen pressure is measured at low pressure for a series of lanthanide elements, gadolinium, terbium, dysprosium, ytterbium and praseodymium. Exposure of the lanthanide surfaces to both N$_2$ and H$_2$ results in the formation of NH$_3$.
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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 into an insulating partially ordered hcp phase (po-hcp), a mixture of ordered graphene-like H2 layers and the other layers of weakly coupled, disordered H2 molecules. Within this phase, hydrogen remains in paired states with creation of shorter intra-molecular bonds, which are responsible for the very high experimental Raman peak above 4000 cm-1. At 275 GPa, our simulations predicted a transformation from po-hcp into the ordered molecular metallic Cmca phase (4 molecules/cell) that was previously proposed to be stable only above 400 GPa. Gibbs free energy calculations at 300 K confirmed the energetic stabilities of the po-hcp and metallic Cmca phases over all known structures at 220-242 GPa and >242 GPa, respectively. Our simulations highlighted the major role played by temperature in tuning the phase stabilities and provided theoretical support for claimed metallization of solid hydrogen below 300 GPa at 300 K.
We present a x-ray dichroism study of graphite surfaces that addresses the origin and magnitude of ferromagnetism in metal-free carbon. We find that, in addition to carbon $pi$ states, also hydrogen-mediated electronic states exhibit a net spin polarization with significant magnetic remanence at room temperature. The observed magnetism is restricted to the top $approx$10 nm of the irradiated sample where the actual magnetization reaches $ simeq 15$ emu/g at room temperature. We prove that the ferromagnetism found in metal-free untreated graphite is intrinsic and has a similar origin as the one found in proton bombarded graphite.
Hydrogen is the most abundant element in the universe, and its properties under conditions of high temperature and pressure are crucial to understand the interior of of large gaseous planets and other astrophysical bodies. At ultra high pressures solid hydrogen has been predicted to transform into a quantum fluid, because of its high zero point motion. Here we report first principles two phase coexistence and Z method determinations of the melting line of solid hydrogen in a pressure range spanning from 30 to 600 GPa. Our results suggest that the melting line of solid hydrogen, as derived from classical molecular dynamics simulations, reaches a minimum of 367 K at about 430 GPa, at higher pressures the melting line of the atomics Cs IV phase regain a positive slope. In view of the possible importance of quantum effects in hydrogen at such low temperatures, we also determined the melting temperature of the atomic CsIV phase at pressures of 400, 500, 600 GPa, employing Feynman path integral simulations. These result in a downward shift of the classical melting line by about 100 K, and hint at a possible secondary maximum in the melting line in the region between 500 and 600 GPa, testifying to the importance of quantum effects in this system. Combined, our results imply that the stability field of the zero temperature quantum liquid phase, if it exists at all, would only occur at higher pressures than previously thought.
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several stable phases of nitrogen at multi-TPa pressures, including a P4/nbm structure consisting of partially charged N2 pairs and N5 tetrahedra, which is stable in the range 2.5-6.8 TPa. This is followed by a modulated layered structure between 6.8 and 12.6 TPa, which also exhibits a significant charge transfer. The P4/nbm metallic nitrogen salt and the modulated structure are stable at high pressures and temperatures, and they exhibit strongly ionic features and charge density distortions, which is unexpected in an element under such extreme conditions and could represent a new class of nitrogen materials. The P-T phase diagram of nitrogen at TPa pressures is investigated using quasiharmonic phonon calculations and ab initio molecular dynamics simulations.
We show that room temperature resistivity of Ba0.5Sr1.5Zn2Fe12O22 single crystals increases by more than three orders of magnitude upon being subjected to optimized heat treatments. The increase in the resistivity allows the determination of magnetic field (H)-induced ferroelectric phase boundaries up to 310 K through the measurements of dielectric constant at a frequency of 10 MHz. Between 280 and 310 K, the dielectric constant curve shows a peak centered at zero magnetic field and thereafter decreases monotonically up to 0.1 T, exhibiting a magnetodielectric effect of 1.1%. This effect is ascribed to the realization of magnetic field-induced ferroelectricity at an H value of less than 0.1 T near room temperature. Comparison between electric and magnetic phase diagrams in wide temperature- and field-windows suggests that the magnetic field for inducing ferroelectricity has decreased near its helical spin ordering temperature around 315 K due to the reduction of spin anisotropy in Ba0.5Sr1.5Zn2Fe12O22.
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