Computer Simulation of Rare-Earth Molybdate Crystals of the R5Mo3O16 Family: II. Effect of Anion Sublattice Disorder on Ion Transport in Nd5Mo3O16±δ
Abstract
Molecular dynamics simulation was used to study ion transport processes in neodymium molybdate Nd5Mo3O $$_{{16 \pm \delta }}$$ crystals with various types of defects. In oxygen-deficient samples, the carriers are anions in the O1-type positions. When additional oxygen ions are introduced into O4-type positions, the transport occurs due to O2-type anions, while when additional oxygen ions are introduced into O5-type positions, O2- and O5-type anions participate in transport processes. Anion jumps can occur over short distances of approximately 1 Å, as well as over distances of 2.3–2.7 Å. In some cases, ion movement takes the form of successive jumps with a total displacement of ~4–6 Å.
Fields of Study & Subjects
Advancements in Solid Oxide Fuel Cells
Luminescence Properties of Advanced Materials
Nuclear materials and radiation effects
Publication details
- Journal / source
- Crystallography Reports
- Publisher
- Pleiades Publishing Ltd
- Volume
- 71
- Issue
- 2
- Pages
- 247–255
- Publication date
- 1 April 2026
- Language
- EN