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Abstract
An extension of existing structure-factor formalisms for anharmonic thermal motion in crystals and the corresponding one-particle potentials is presented and applied to ordered and disordered structures. A generalized probability density function (joint p.d.f.) is introduced and it is first shown that anharmonic temperature factors ('thermal motion') and split positions ('disorder') are mathematically equivalent in describing electron or nuclear densities. When probability densities are interpreted in terms of an effective one-particle potential, however, ordered and disordered structures show different behaviour. For ordered structures the effective one-particle potentials are found to be almost independent of temperature; for disordered structures one obtains a temperature-dependent pseudo potential. The different temperature dependence can be used to distinguish between order and disorder. Pseudo potentials are calculated for several types of disorder and compared with potentials derived from X-ray or neutron diffraction experiments.
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Schedule a callMore From: Acta Crystallographica Section A Foundations of Crystallography
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