On the phase stability of CaCu&lt;sub&gt;5&lt;/sub&gt;-type compounds

Boeije, M.F.J.; Delczeg-Czirjak, E. K.; van Dijk, N.H.; Eriksson, O.; Brück, E.H.

doi:10.1016/j.jallcom.2017.06.134

On the phase stability of CaCu₅-type compounds

Title

On the phase stability of CaCu₅-type compounds

Author

Boeije, M.F.J. (TU Delft RST/Fundamental Aspects of Materials and Energy)
Delczeg-Czirjak, E. K. (Uppsala University)
van Dijk, N.H. (TU Delft RST/Fundamental Aspects of Materials and Energy)
Eriksson, O. (Uppsala University)
Brück, E.H. (TU Delft RST/Fundamental Aspects of Materials and Energy)

Date

2017

Abstract

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.

Subject

CaCu prototype
Miedema model
Phase stability

To reference this document use:

http://resolver.tudelft.nl/uuid:05c05b1c-6578-4006-9d6f-3dcdab3c2ff5

DOI

https://doi.org/10.1016/j.jallcom.2017.06.134

ISSN

0925-8388

Source

Journal of Alloys and Compounds, 722, 549-554

Part of collection

Institutional Repository