Influence of Impurities on the Stability of the Ti5Si3 and TiSi Phases

• Published in: Russian journal of physical chemistry. B Vol. 17; no. 4; pp. 853 - 859
• Main Authors: Chumakova, L. S., Bakulin, A. V., Kulkova, S. E.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.08.2023; Springer Nature B.V
• Subjects: Aluminum; Chemistry; Chemistry and Materials Science; Copper; Electron states; Enthalpy; Free energy; Heat of formation; Impurities; Intermetallic compounds; Intermetallic phases; Mathematical analysis; Physical Chemistry; Silicides; Silicon; Stability; Titanium; Tuapse; XXXIV Symposium on Modern Chemical Physics (September 2022; titanium silicides; electronic structure; density functional theory; phase stability
• ISSN: 1990-7931; 1990-7923
• DOI: 10.1134/S199079312304005X

The total energies of a number of Ti–Si intermetallic phases are calculated by the projector augmented-wave method. It is shown that the formation enthalpies of Ti 5 Si 3 and TiSi are almost equal. The peculiarities of the density of electronic states of the considered titanium silicides and its evolution with increasing silicon content are discussed. The formation energies of doped titanium silicides Ti 5 Si 3 and TiSi are calculated depending on the position of the impurity on different sublattices. It is established that the elements of the 3 d -period prefer to replace titanium in Ti 5 Si 3 , while the elements of the second half of the 3 d ‑period substitute silicon in TiSi. The effect of impurities on the relative stability of compounds is studied. It is shown that almost all the considered elements except Cu, Zn, Al, and Ga increase the stability of the Ti 5 Si 3 phase with respect to TiSi. The obtained results agree with the available experimental data.