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On the phase stability of CaCu5-type compounds
Delft Univ Technol, Fundamental Aspects Mat & Energy, Fac Sci Appl, Mekelweg 15, NL-2629 JB Delft, Netherlands..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Delft Univ Technol, Fundamental Aspects Mat & Energy, Fac Sci Appl, Mekelweg 15, NL-2629 JB Delft, Netherlands..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2017 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 722, 549-554 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2017. Vol. 722, 549-554 p.
Keyword [en]
Phase stability, Miedema model, CaCu5 prototype
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:uu:diva-333055DOI: 10.1016/j.jallcom.2017.06.134ISI: 000405520400072OAI: oai:DiVA.org:uu-333055DiVA: diva2:1156199
Funder
Swedish National Infrastructure for Computing (SNIC)Swedish Research Council
Note

Title in WoS: On the phase stability of CaCu5-type compounds

Available from: 2017-11-10 Created: 2017-11-10 Last updated: 2017-11-10Bibliographically approved

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Delczeg-Czirjak, Erna KrisztinaEriksson, Olle
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