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Ultra-stiff metallic glasses through bond energy density design

Accepted version
Peer-reviewed

Type

Article

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Authors

Schnabel, V 
Köhler, M 
Music, D 
Bednarcik, J 
Clegg, WJ 

Abstract

The elastic properties of crystalline metals scale with their valence electron density. Similar observations have been made for metallic glasses. However, for metallic glasses where covalent bonding predominates, such as metalloid metallic glasses, this relationship appears to break down. At present, the reasons for this are not understood. Using high energy x-ray diffraction analysis of melt spun and thin film metallic glasses combined with density functional theory based molecular dynamics simulations, we show that the physical origin of the ultrahigh stiffness in both metalloid and non-metalloid metallic glasses is best understood in terms of the bond energy density. Using the bond energy density as novel materials design criterion for ultra-stiff metallic glasses, we are able to predict a Co33.0Ta3.5B63.5 short range ordered material by density functional theory based molecular dynamics simulations with a high bond energy density of 0.94 eV Å−3 and a bulk modulus of 263 GPa, which is 17% greater than the stiffest Co-B based metallic glasses reported in literature.

Description

Keywords

metallic glass, electronic structure, topology, stiffness

Journal Title

Journal of Physics Condensed Matter

Conference Name

Journal ISSN

0953-8984
1361-648X

Volume Title

29

Publisher

IOP Publishing
Sponsorship
Engineering and Physical Sciences Research Council (EP/M005607/1)
The authors acknowledge support by the German National Science Foundation (DFG) within the SPP-1594. Simulations were performed with computing resources granted by JARA-HPC from RWTH Aachen University under project JARA0131. Parts of this research were carried out at the light source PETRA III (beamline P02.1) at DESY, a member of the Helmholtz Association (HGF). WJC also acknowledges the support of the EPSRC/Rolls-Royce Strategic Partnership (EP/M005607/1).