Investigation of short-range structural order in Zr69.5Cu12Ni11Al7.5 and Zr41.5Ti41.5Ni17 glasses, using X-ray absorption spectroscopy and ab initio molecular dynamics simulations

Debdutta Lahiri; Surinder M Sharma; Ashok K Verma; B Vishwanadh; G K Dey; Gerhard Schumacher; Tobias Scherb; Heinrich Riesemeier; Uwe Reinholz; Martin Radtke; S Banerjee

doi:10.1107/S1600577514017792

Investigation of short-range structural order in Zr69.5Cu12Ni11Al7.5 and Zr41.5Ti41.5Ni17 glasses, using X-ray absorption spectroscopy and ab initio molecular dynamics simulations

J Synchrotron Radiat. 2014 Nov;21(Pt 6):1296-304. doi: 10.1107/S1600577514017792. Epub 2014 Oct 8.

Authors

Affiliations

¹ High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai 400085, India.
² Materials Science Division, Bhabha Atomic Research Centre, Mumbai 400085, India.
³ Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Institut für Angewandte Materialforschung, Hahn-Meitner-Platz 1, D-14109 Berlin, Germany.
⁴ Federal Institute for Materials Research and Testing, Richard-Willstätter-Straße 11, Berlin 12489, Germany.
⁵ Bhabha Atomic Research Centre, Mumbai 400085, India.

PMID: 25343798
DOI: 10.1107/S1600577514017792

Abstract

Short-range order has been investigated in Zr69.5Cu12Ni11Al7.5 and Zr41.5Ti41.5Ni17 metallic glasses using X-ray absorption spectroscopy and ab initio molecular dynamics simulations. While both of these alloys are good glass formers, there is a difference in their glass-forming abilities (Zr41.5Ti41.5Ni17 > Zr69.5Cu12Ni11Al7.5). This difference is explained by inciting the relative importance of strong chemical order, icosahedral content, cluster symmetry and configuration diversity.

Keywords: AIMD simulation; XAFS; glass-forming ability; local structure; multi-component alloy.

Publication types

Research Support, Non-U.S. Gov't