Novel compounds of cerium binary alloys from high-throughput first-principles calculations

• Published in: Journal of applied physics 2018-06, Vol.123 (23)
• Main Authors: Sun, Xiaorui, Lei, Yawei, Zhou, Rulong, Zhang, Bo
• Format: Article
• Language: English
• Subjects: Alloy systems; Applied physics; Binary alloys; Binary systems; Cadmium; Cerium base alloys; Elastic properties; Electron states; Electronic structure; First principles; Gold; Grain boundaries; Hafnium; Iridium; Mathematical analysis; Molybdenum; Niobium; Palladium; Platinum; Silver; Tantalum; Transition metals; Yttrium; Zirconium
• ISSN: 0021-8979; 1089-7550
• DOI: 10.1063/1.5030352

We report on a comprehensive study of 19 binary systems of cerium (Ce) and 4d or 5d transition metals involving high-throughput first-principles calculations. For Ce–Y, Ce–Zr, Ce–Nb, Ce–Mo, Ce–Hf, Ce–Ta, Ce–W, and Ce–Re, the computations and experiments agree that no compounds can form. However, for Ce–Tc and Ce–Au, the computations predict that stable compounds can form, although none have yet been synthesized experimentally. Regarding other possible systems, in addition to known compounds, a few dozen as-yet unreported compounds are predicted. For some systems, our calculations also identify novel crystalline structures with higher energetic stabilities compared to the corresponding experimentally reported structure at some particular compositions. According to the electronic-structure calculations, there is definite hybridization between the 4d or 5d electron states of the transition metals (i.e., with Tc, Ru, Rh, Pd, Os, Ir, and Pt) and the 4f electron states of Ce, whereas it is much weaker in Ce–Ag, Ce–Cd, Ce–Au, and Ce–Hg. Moreover, the elastic properties of these compounds are given. This systematic study offers new data for Ce-based alloys and will guide future studies of these important systems.