A structural model for magnesium chloride-containing melts

1970 ◽  
Vol 48 (10) ◽  
pp. 1585-1597 ◽  
Author(s):  
A. D. Pelton ◽  
W. T. Thompson

A structural model for MgCl2-containing melts has been developed, based upon the assumption of MgCl42− complex anions. For the five MgCl2 – alkali chloride and for the MgCl2–AgCl systems, the model gives quantitative, or nearly quantitative, agreement to the experimental enthalpies of mixing in all six systems; to the partial entropies of mixing of alkali chloride in the four systems for which data are available; and to both sides of the phase diagrams in the three systems for which data are available. This is accomplished with the use of only one adjustable parameter for each system, and one other adjustable parameter for all the systems taken together. The same model also quantitatively accounts for the enthalpies of mixing in the five NiCl2 – alkali chloride systems.

1999 ◽  
Vol 32 (5) ◽  
pp. 902-910 ◽  
Author(s):  
Karsten Knorr ◽  
Fritz Mädler

Evolution strategies are applied to refine structural fragments, like molecules or complex anions, of orientationally disordered crystals. Optimal geometric embedding of the fragments into electron density distributions, resulting from maximum-entropy (ME) reconstructions, are performed. The evolution paradigm is found to be also applicable for the refinement against structure factors, for which the structural model is carefully selected from the ME densities. Suitably modified, the method is used successfully to compute reorientation pathways and to predict disordered high-pressure configurations in a non-classical qualitative model.


Sign in / Sign up

Export Citation Format

Share Document