V8SiB4 — A new ternary phase in the V–Si–B system. (December 2022)

• Record Type: Journal Article
• Authors: Yang, W.G.; Touzani, R.S.; Hasemann, G.; Yazlak, M.; Ziegner, M.; Gorr, B.; Schwaiger, R.; Krüger, M.
• Is Part Of: Intermetallics. Volume 151(2022)
• Publication Date: 2022-12
• Subjects: Intermetallics -- Crystal chemistry -- Heat treatment -- X-ray diffraction -- Density functional theory -- Phase stability; Intermetallic compounds -- Metallography -- Periodicals; Metallic glasses -- Periodicals; Composés intermétalliques -- Métallographie -- Périodiques; 669.94
• DOI: 10.1016/j.intermet.2022.107691
• Languages: English
• ISSNs: 0966-9795

Abstract

Abstract: The present study reports on the existence of a new ternary phase, V8 SiB4, in the V–Si–B system. The new phase was found in alloys heat-treated at 1400 °C for 100 h and 200 h within the Vss –V3 Si–V5 SiB2 phase field at 1600 °C. The crystal structure of V8 SiB4 was determined by combining energy-dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD) and density functional theory (DFT) calculations. To further examine the stability of V8 SiB4, electronic density-of-states (EDOS), phononic density-of-states (PDOS), the chemical bonding and the elastic properties of V8 SiB4 were calculated using DFT and compared with the properties of V5 SiB2 (T2). Highlights: A new ternary phase, V8 SiB4, was found in the Vss -V3 Si–V5 SiB2 phase region at 1600 °C after heat treatment at 1400 °C for 100 h and 200 h. By combining EDS, XRD and DFT calculations, we determined the crystal structure of V8 SiB4, which may represent a new crystallographic prototype. The stability of V8 SiB4 at 0 K was examined using DFT.