Helium-nitrogen mixtures at high pressure
نویسندگان
چکیده
The energy landscape of helium-nitrogen mixtures is explored by ab initio evolutionary searches, which predicted several stable compounds in the pressure range from 25 to 100 GPa. In particular, monoclinic structure HeN$_{22}$ consists neutral He atoms, partially ionic dimers N$_{2}$$^{\delta-}$, and lantern-like cages N$_{20}$$^{\delta+}$. presence helium not only greatly enhances structural diversity nitrogen solids, but also tremendously lowers formation salt. unique framework (HeN$_{20}$)$^{\delta+}$N$_{2}$$^{\delta-}$ may be quenchable ambient even after removing helium. estimated density N$_{20}$$^{\delta+}$N$_{2}$$^{\delta-}$ (10.44 kJ/g) $\sim$2.4 times larger than that trinitrotoluene (TNT), indicating a very promising high-energy-density material.
منابع مشابه
Hydrogen-Helium Mixtures at High Pressure
The properties of hydrogen-helium mixtures at high pressure are crucial to address important questions about the interior of Giant planets e.g. whether Jupiter has a rocky core and did it emerge via core accretion? Using path integral Monte Carlo simulations, we study the properties of these mixtures as a function of temperature, density and composition. The equation of state is calculated and ...
متن کاملA stable compound of helium and sodium at high pressure.
Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond...
متن کاملHigh Pressure Thermodynamics of Mixtures
In the present survey some important trends in the high pressure thermodynamics of fluid mixtures of non-electrolytes are reviewed. First the pressure dependence of excess functions such as the excess Gibbs energy GE, the excess enthalpy HE, the excess entropy SE and the excess heat capacity CE is discussed. It can be obtained from the knowledge of the excess volume yE as a function of pressure...
متن کاملFormation of xenon-nitrogen compounds at high pressure
Molecular nitrogen exhibits one of the strongest known interatomic bonds, while xenon possesses a closed-shell electronic structure: a direct consequence of which renders both chemically unreactive. Through a series of optical spectroscopy and x-ray diffraction experiments, we demonstrate the formation of a novel van der Waals compound formed from binary Xe-N2 mixtures at pressures as low as 5 ...
متن کاملPhase separation in hydrogen-helium mixtures at Mbar pressures.
The properties of hydrogen-helium mixtures at Mbar pressures and intermediate temperatures (4000 to 10000 K) are calculated with first-principles molecular dynamics simulations. We determine the equation of state as a function of density, temperature, and composition and, using thermodynamic integration, we estimate the Gibbs free energy of mixing, thereby determining the temperature, at a give...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical review
سال: 2021
ISSN: ['0556-2813', '1538-4497', '1089-490X']
DOI: https://doi.org/10.1103/physrevb.103.l060102