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Article
Superionic iron oxide–hydroxide in Earth’s deep mantle
Water ice becomes a superionic phase under the high pressure and temperature conditions of deep planetary interiors of ice planets such as Neptune and Uranus, which affects interior structures and generates ma...
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Article
Multiple superionic states in helium–water compounds
Superionic states are phases of matter that can simultaneously exhibit some of the properties of a liquid and of a solid. For example, in superionic ice, hydrogen atoms can move freely while oxygen atoms are f...
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Article
Open AccessElectrostatic force driven helium insertion into ammonia and water crystals under pressure
Helium, ammonia and ice are among the major components of giant gas planets, and predictions of their chemical structures are therefore crucial in predicting planetary dynamics. Here we demonstrate a strong dr...
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Article
Structure prediction drives materials discovery
Progress in the discovery of new materials has been accelerated by the development of reliable quantum-mechanical approaches to crystal structure prediction. The properties of a material depend very sensitivel...
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Article
Open AccessMap** uncharted territory in ice from zeolite networks to ice structures
Ice is one of the most extensively studied condensed matter systems. Yet, both experimentally and theoretically several new phases have been discovered over the last years. Here we report a large-scale density...
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Article
Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure
The noble gases are the most inert group of the periodic table, but their reactivity increases with pressure. Diamond-anvil-cell experiments and ab initio modelling have been used to investigate a possible direct...
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Article
Open AccessSynthesis of sodium polyhydrides at high pressures
The only known compound of sodium and hydrogen is archetypal ionic NaH. Application of high pressure is known to promote states with higher atomic coordination, but extensive searches for polyhydrides with unu...
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Article
Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system
Ab initio calculations are used to determine the contribution of quantum fluctuations to the crystal structure of the high-pressure superconducting phase of H3S and D3S; the quantum nature of the proton is found ...
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Article
Piling on the pressure
The machine that houses the world's largest laser, and which stands in for the starship Enterprise's warp core in the film Star Trek Into Darkness, has compressed diamond to the density of lead. See Letter ...
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Quantum Monte Carlo and high-level ab initio molecular orbital investigation of dissociation channels of the positronic alkali-metal hydrides, [XH;e+] (X = Li, Na, and K)
Energy thresholds for dissociation channels of positronic alkali-metal hydrides, [XH;e+] (X = Li, Na, and K), to XH + e+(positron dissociation), XH+ + Ps (positronium dissociation), and X+ + [H−;e+] (positronic ...
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Article
Open AccessQuantum simulation of low-temperature metallic liquid hydrogen
The melting temperature of solid hydrogen drops with pressure above ~65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low-temperature liquid state mi...
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Article
Structure of phase III of solid hydrogen
Hydrogen, being the first element in the periodic table, has the simplest electronic structure of any atom, and the hydrogen molecule contains the simplest covalent chemical bond. Nevertheless, the phase diagr...
