Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5460738 | Journal of Alloys and Compounds | 2017 | 15 Pages |
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.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
M.F.J. Boeije, E.K. Delczeg-Czirjak, N.H. van Dijk, O. Eriksson, E. Brück,