Zeitschrift für Kristallographie - Crystalline Materials · 2003 · 31 citations · 2 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsMaterials PhysicsSolid State PhysicsCondensed Matter TheoryCrystal ChemistryCrystallographyDisordered SystemsNeutron DiffractionStructure DeterminationAnharmonic Effects In SolidsCrystal AnharmonicityDisorderDisorder TransitionsDynamic DisorderDynamic Disorder ModelingPowder Neutron DiffractionSingle Crystal Analysis
Abstract Atomic probability densities as derived from a careful analysis of the Debye-Waller factors contain important information about the average static and dynamic disorder in crystals. Although the inclusion of anharmonic terms often requires single crystal data, in favourable cases, in particular at high temperatures, it is possible or even necessary to rely on neutron powder experiments too. This is illustrated by several examples including the anharmonic motion of the atoms in ZnS, the anionic diffusion and the static disorder in zirconia based super-ionic conductors, and the critical behaviour at the structural phase transition in PbTiO 3 . Anharmonic and split models are compared on the example of Zr—Mg—O—N.
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