Oxygen disorder in ice probed by X-ray Compton scattering

Abstract

We use electron momentum density in ice as a tool to quantify order-disorder transitions by comparing Compton profiles differences of ice VI, VII, VIII and XII with respect to ice Ih. Quantitative agreement is found between theory and experiment for ice VIII, which is the most ordered phase. Robust signatures of the oxygen disorder are identified in the momentum density for the VIII-VII ice phase transition. The unique aspect of this work is the determination of the fraction n_e of electron directly involved in phase transitions as well as the use of position space signatures for quantifying oxygen site disorder.

3 figures, 2 tables. Accepted for publication in Phys. Rev. B

References in corpus (6)

• Compton scattering beyond the impulse approximation
• Ice XII in its second regime of metastability
• Ab initio calculations of the hydrogen bond
• Hydrogen bonding and coordination in normal and supercritical water from X-ray inelastic scattering
• Interpreting Compton anisotropy of ice Ih: a cluster partitioning method
• How the hydrogen bond in NH${}_4$F is revealed with Compton scattering

Cited by in corpus (3)

• Phonons and Anomalous Thermal Expansion Behaviour of H2O and D2O ice Ih
• Theoretical study of the Compton effect with correlated three-photon emission: From the differential cross section to high-energy triple-photon entanglement
• Temperature dependence of the hydrogen bond network in Trimethylamine N-oxide and guanidine hydrochloride - water solutions