TY - JOUR
T1 - On the phase stability of CaCu5-type compounds
AU - Boeije, M.F.J.
AU - Delczeg-Czirjak, E. K.
AU - van Dijk, N.H.
AU - Eriksson, O.
AU - Brück, E.
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
KW - CaCu prototype
KW - Miedema model
KW - Phase stability
UR - http://www.scopus.com/inward/record.url?scp=85020911421&partnerID=8YFLogxK
UR - http://resolver.tudelft.nl/uuid:05c05b1c-6578-4006-9d6f-3dcdab3c2ff5
U2 - 10.1016/j.jallcom.2017.06.134
DO - 10.1016/j.jallcom.2017.06.134
M3 - Article
AN - SCOPUS:85020911421
SN - 0925-8388
VL - 722
SP - 549
EP - 554
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
ER -