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ab-initio electronic and magnetic properties of Fe-al alloys

AuthorsApiñaniz, E.; Plazaola, F.
KeywordsFe-Al alloys
TB-LMTO code
Issue Date2000
PublisherSociedad Española de Cerámica y Vidrio
CitationBoletín de la Sociedad Española de Cerámica y Vidrio. Vol. 39 Núm. 3 Mayo-junio 2000
AbstractThis work presents ab-initio self-consistent calculations performed with the TB-LMTO code to study the different phases of the Fe-Al phase diagram, corresponding to the ordered structures B2, DO3 and B32 and for Fe 50 Al 50 and Fe 3 Al compositions. Both, unpolarized and spin-polarized calculations have been performed to deduce the energetic difference between the paramagnetic and ferromagnetic state of the corresponding structure. Calculations for the disordered structures have also been performed for the previously mentioned compositions. The
Publisher version (URL)http://boletines.secv.es/upload/20090511122924.200039359.pdf
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