title: Theoretical study of phase stability and elastic properties of T 0.75Y0.75B14 (T = Sc, Ti, V, Y, Zr, Nb, Si).
abstract: In this study the phase stability, elastic properties, and plastic behaviour of icosahedral transition metal borides T 0.75Y0.75B14 (T = Sc, Ti, V, Y, Zr, Nb, Si) have been investigated using density functional theory. Phase stability critically depends on the charge transferred by T and Y to the B icosahedra. For the metal sublattice occupancy investigated here, the minimum energy of formation is identified at an effective B icosahedra charge of - 1.8 ± 0.1. This charge corridor encompasses the highest phase stability among all the reported icosahedral transition metal boride systems so far. This data provides guidance for future experimental efforts: from a wear-resistance point of view, Sc0.75Y0.75B14, Ti0.75Y0.75B14, and Zr0.75Y0.75B14 exhibit a rather unique and attractive combination of large Young's modulus values ranging from 488 to 514 GPa with the highest phase stability for icosahedral transition metals borides reported so far.
authors.affiliation: Materials Chemistry, RWTH Aachen University, Kopernikusstr. 10, D-52074 Aachen, Germany.
authors.forename: Oliver
authors.initials: O
authors.lastname: Hunold
authors.forename: Denis
authors.initials: D
authors.lastname: Music
authors.forename: Jochen M
authors.initials: JM
authors.lastname: Schneider