✦ LIBER ✦

Electronic and crystal structures, size (ECS2) model for predicting binary solid solutions

✍ Scribed by Karl A. Gschneidner Jr.; Mary Verkade

Publisher: Elsevier Science
Year: 2004
Tongue: English
Weight: 288 KB
Volume: 49
Category: Article
ISSN: 0079-6425
DOI: 10.1016/s0079-6425(03)00026-4

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✦ Synopsis

The semi-empirical electronic and crystal structures, size (ECS 2 ) model for predicting the extent of primary solutions is described. The similarity of electronic structures of both the solvent and solute is paramount, and if these are favorable then the size difference between the solvent and solute is the determining factor. The crystal structures of the elements are used as the surrogate of the electronic structure. Thus this model is quite simple to use since one only needs to know the crystal structures and the atomic sizes of the two elements involved. The ECS 2 model is significantly better than the simple 15% Hume-Rothery size rule or the Darken-Gurry model for predicting solid solution formation (the overall reliabilities are 84.5, 70.7 and 72.4%, respectively).

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