ISSN:
0020-7608
Keywords:
Fe-Al alloys
;
electronic structure calculations
;
ordering
;
phase transitions
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
In the framework of the coherent potential approximation we show that the interaction parameter for disordered Fe-Al alloy strongly depends on the concentration. The calculations were provided within linear muffin-tin orbital formalism in the atomic sphere approximation. Calculation data for B2 phase for different concentrations were used to extract the interaction parameter, V(0), for disordered solid solutions and were compared with the parameter treated from the X-ray scattering data. The concentration dependence of V(0) leads to the failure of the application of the regular solid solution model to the study of the phase relations in the Fe-Al system. Parameter V(ks), which is responsible for ordering tendency, also depends on concentration, and it is in accordance with the experimental data. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1067-1073, 1998
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
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