Disorder in crystals

Parsonage, N.G. and Staveley, L.A.K. (1979) Disorder in Crystals (Oxford University Press. Oxford). 

One moiety that almost invariably appears to be disordered in crystals is the perchlorate ion. There are numerous examples in the literature, particularly because of the well-known tendency of perchlorate to promote the... 

In conventional MD, employing PBC, there are no surface effects. Thus, any process involving the generation or removal of species from the surface cannot be simulated. An example is provided by the generation of Schotty disorder in crystals, which requires displacement of ions to the surface. This cannot be simulated by conventional MD studies. 

The atomic environment within the crystal is usually far from isotropic, and the next simplest model of atomic motion (after the isotropic model just described) is one in which the atomic motion is represented by the axes of an ellipsoid this means that the displacements have to be described by six parameters (three to define the lengths of three mutually perpendicular axes describing the displacements in these directions, and three to define the orientation of these ellipsoidal axes relative to the crystal axes), rather than just one parameter, as in the isotropic case. Atomic displacement parameters, and their relationship to thermal vibrations and spatial disorder in crystals are covered in more detail in Chapter 13. 

Boyens, J. C. A., and Levendis, D. C. Static disorder in crystals of the anthracene-tetracyanobenzene charge transfer complex. J. Chem. Phys. 80, 2681-2688 (1984). 

J. D. Lambert I ihrational and rotational relaxation in gases N. G. Parsonage and L. A. K. Slaveley Disorder in crystals G. C. Maitland, M. Rigby. E. B. Smith, and W. A. Wakcham Inter-molecular forces their origin and determination... 

In this section we will illustrate the application of the RMC method to the study of disorder in crystals, with special emphasis on solids with high ionic conductivity, as discussed in Chapter 1 and 4. 

Parsonage NG, Stavely LAK Disorder in Crystals. Qarendon Ptms, Oxford, 1978... 

J.D. Lambert Vibrational and rotational relaxation in gases N.G. Parsonage and L.A.K. Staveley Disorder in crystals... 

---