On the phase stability of CaCu<sub>5</sub>-type compounds

Journal article (2017)

Authors

M.F.J. Boeije RST/Fundamental Aspects of Materials and Energy - AS
E. K. Delczeg-Czirjak Uppsala University
N.H. van Dijk RST/Fundamental Aspects of Materials and Energy - AS
O. Eriksson Uppsala University
E.H. Brück RST/Fundamental Aspects of Materials and Energy - AS
Research Group
RST/Fundamental Aspects of Materials and Energy (AS) (TU Delft)
Copyright: © 2017 M.F.J. Boeije, E. K. Delczeg-Czirjak, N.H. van Dijk, O. Eriksson, E.H. Brück
DOI
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https://doi.org/10.1016/j.jallcom.2017.06.134
Phase stability CaCu prototype Miedema model
More Info
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Published Date

2017

Language

English

Faculty

Applied Sciences

Department

RST/Radiation, Science and Technology

Research Group

RST/Fundamental Aspects of Materials and Energy

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.