Bond valence sum: a new soft chemical constraint for RMCProfile

The implementation and demonstration of a soft chemical constraint, based on bond valence calculations, for the reverse Monte Carlo program RMCProfile is reported.

Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2 GPa

This paper reports neutron powder diffraction studies of ammonia dihydrate up to 2 GPa, including identification of new high-pressure polymorphs and measurement of their equations of state. Data for co-existing water ice and ammonia monohydrate polymorphs are also reported.

A combined fit of total scattering and extended X-ray absorption fine structure data for local-structure determination in crystalline materials

Extended X-ray absorption fine structure (EXAFS) data were included in simultaneously fitted experimental data for the reverse Monte Carlo refinement of local atomic structure using the public domain software RMCProfile. Structural refinements of complex perovskites demonstrated that inclusion of the EXAFS data provided the constraints necessary to recover fine details of the local atomic arrangements.