Regensburg 2025 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MM: Fachverband Metall- und Materialphysik
MM 9: Poster
MM 9.35: Poster
Montag, 17. März 2025, 18:30–20:30, P1
First-principles insight into the role of electronic band filling on thermodynamic stability and mechanical properties of tantalum-diboride-based solid solutions — •Annop Ektarawong1, Kunpot Mopoung1, Chayanon Atthapak1, Thiti Bovornratanaraks1, and Björn Alling2 — 1Chulalongkorn University, Bangkok, Thailand — 2Linköping University, Linköping, Sweden
Owing to their superior stabilities and mechanical behaviors at high temperature, AlB2-type metal diborides have increasingly been considered as promising hard and protective coating materials for cutting tools. In this presentation, we theoretically demonstrate how the thermodynamic stability and mechanical properties of metal diborides can feasibly be improved either through the presence of structural defects beyond the dilute limit or through the alloying process, focusing particularly on tantalum diboride. Our first-principles studies reveal the significant enhancement of the stability, stiffness, shear strength, and hardness of the diboride can directly be interpreted in terms of electronic band filling of the bonding and antibonding states of the material.
Keywords: Density functional theory; Transition-metal diborides; Mechanical properties; Electronic band filling; Superhard material