On the phase stability of CaCu5-type compounds

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

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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.

Original languageEnglish
Pages (from-to)549-554
Number of pages6
JournalJournal of Alloys and Compounds
Volume722
DOIs
Publication statusPublished - 2017

Keywords

  • CaCu prototype
  • Miedema model
  • Phase stability

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