On the phase stability of CaCu5-type compounds

Boeije, M. F. J.Delft Univ Technol, Fundamental Aspects Mat & Energy, Fac Sci Appl, Mekelweg 15, NL-2629 JB Delft, Netherlands. (author)

Title in WoS: On the phase stability of CaCu5-type compounds
We present a hybrid method to inspect the phase stability of compounds having a CaCu5-type crystal structure. This is done using 2D stability plots using the Miedema parameters that are based on the work function and electron density of the constituent elements. Stable compounds are separated from unstable binary compounds, with a probability of 94%. For stable compounds, a linear relation is found, showing a constant ratio of charge transfer and electron density mismatch. DFT calculations show the same trend. Elements from the s, d, f-block are all reliably represented, elements from the p-block are still challenging.

Delczeg-Czirjak, Erna KrisztinaUppsala universitet,Materialteori(Swepub:uu)ernde783 (author)
van Dijk, N. H.Delft Univ Technol, Fundamental Aspects Mat & Energy, Fac Sci Appl, Mekelweg 15, NL-2629 JB Delft, Netherlands. (author)
Eriksson, Olle,1960-Uppsala universitet,Materialteori(Swepub:uu)olleerik (author)
Bruck, E.Delft Univ Technol, Fundamental Aspects Mat & Energy, Fac Sci Appl, Mekelweg 15, NL-2629 JB Delft, Netherlands. (author)
Delft Univ Technol, Fundamental Aspects Mat & Energy, Fac Sci Appl, Mekelweg 15, NL-2629 JB Delft, Netherlands.Materialteori (creator_code:org_t)

In:Journal of Alloys and Compounds: Elsevier BV722, s. 549-5540925-83881873-4669

By the author/editor: Boeije, M. F. J.; Delczeg-Czirjak, ...; van Dijk, N. H.; Eriksson, Olle, ...; Bruck, E.

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ENGINEERING AND TECHNOLOGY: ENGINEERING AND ...; and Materials Engine ...; and Metallurgy and M ...

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