Find in Library
Search millions of books, articles, and more
Indexed Open Access Databases
Bonding and Stability of Ternary Structures in the CeT<sub>2</sub>Al<sub>20</sub> (T=Ta, W, Re) and YRe<sub>2</sub>Al<sub>20</sub> Alloys
oleh: Gili Yaniv, Daniel Vidal, David Fuks, Louisa Meshi
| Format: | Article |
|---|---|
| Diterbitkan: | MDPI AG 2020-03-01 |
Deskripsi
A-T-Al aluminides, where A = actinide, lanthanide or rare earth elements and T=transition metals, have attracted considerable attention as potential materials where heavy fermions may be formed. This led to the discovery of superconducting properties in cubic AT<sub>2</sub>Al<sub>20</sub> compounds with CeCr<sub>2</sub>Al<sub>20</sub>-type crystal structure. Other Al-rich aluminides, belonging to these A-T-Al systems, exhibited different physical properties as a function of their crystal structure. Thus, predicting the stable structure of the Al-richest phase that will form in the A-T-Al systems is highly valuable. Stability of the crystal structures, forming in the CeT<sub>2</sub>Al<sub>20</sub> and YRe<sub>2</sub>Al<sub>20</sub> systems, was studied in current research using density functional theory (DFT) calculations. It is demonstrated that the total spin magnetic moment of the transition metal can be used as a descriptor for phase stability assessment in the AT<sub>2</sub>Al<sub>20</sub> systems, where T is a 5<i>d</i> transition metal. Basing on crystallographic considerations, degree of distortion of the coordination polyhedrons, formed around T atoms, can be directly connected to the specific type of structure crystallizing in these systems.