Structural phase transition in NH₄F under extreme pressure conditions.

Ammonium fluoride (NH₄F) exhibits a variety of crystalline phases depending on temperature and pressure. By employing Raman spectroscopy and synchrotron X-ray diffraction beyond megabar pressures (up to 140 GPa), we have here observed a novel dense solid phase of NH₄F, characterised by the tetragonal P4/nmm structure also observed in other ammonium halides under less extreme pressure conditions, typically a few GPa. Using detailed ab-initio calculations and reevaluating earlier theoretical models pertaining to other ammonium halides, we examine the microscopic mechanisms underlying the transition from the low-pressure cubic phase (P-43m) to the newly identified high-pressure tetragonal phase (P4/nmm).

Krypton and the Fundamental Flaw of the Lennard-Jones Potential.

We have performed a series of neutron scattering experiments on supercritical krypton. Our data and analysis allow us to characterize the Frenkel line crossover in this model monatomic fluid. The data from our measurements was analyzed using Empirical Potential Structure Refinement to determine the short- and medium-range structure of the fluids.

How to determine solubility in binary mixtures from neutron scattering data: The case of methane and water.

It has recently been discovered that, when subjected to moderate amounts of pressure, methane dissolves in water to form binary mixtures of up to 40% molar methane. No significant solubility of water in methane is known. In these mixtures, the water hydrogen-bond network is largely complete and surrounds the methane molecules.

Structural Markers of the Frenkel Line in the Proximity of Widom Lines.

We have performed a neutron scattering experiment on supercritical fluid nitrogen at 160 K (1.27 ) over a wide pressure range (7.8 MPa/0.

Ammonium fluoride's analogy to ice: Possibilities and limitations.

Ammonium fluoride, NHF, is often seen as an analog to ice, with several of its solid phases closely resembling known ice phases. While its ionic and hydrogen-ordered nature puts topological constraints on the ice-like network structures it can form, it is not clear what consequences these constraints have for NHF compound formation and evolution. Here, we explore computationally the reach and eventual limits of the ice analogy for ammonium fluoride.