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Title: Atomic structure of Mg-based metallic glasses from molecular dynamics and neutron diffraction
Authors: Gulenko, Anastasia
Forto Chungong, Louis
Gao, Junheng
Todd, Iain
Hannon, Alex C.
Martin, Richard A.
Christie, Jamieson K.
Issue Date: 2017
Publisher: Royal Society of Chemistry
Citation: GULENKO, A. ... et al, 2017. Atomic structure of Mg-based metallic glasses from molecular dynamics and neutron diffraction. Physical Chemistry Chemical Physics, 19 (12), pp.8504-8515.
Abstract: We use a combination of classical molecular dynamics simulation and neutron diffraction to identify the atomic structure of five different Mg–Zn–Ca bulk metallic glasses, covering a range of compositions with substantially different behaviour when implanted in vitro. There is very good agreement between the structures obtained from computer simulation and those found experimentally. Bond lengths and the total correlation function do not change significantly with composition. The zinc and calcium bonding shows differences between composition: the distribution of Zn–Ca bond lengths becomes narrower with increasing Zn content, and the preference for Zn and Ca to avoid bonding to themselves or each other becomes less strong, and, for Zn–Ca, transforms into a positive preference to bond to each other. This transition occurs at about the same Zn content at which the behaviour on implantation changes, hinting at a possible structural connection. A very broad distribution of Voronoi polyhedra are also found, and this distribution broadens with increasing Zn content. The efficient cluster packing model, which is often used to describe the structure of bulk metallic glasses, was found not to describe these systems well.
Description: Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Sponsor: The authors would like to thank the ISIS Pulsed Neutron and Muon Source for the allocation of beam-time (RB1510188). The work of A. G. and J. K. C. was funded by the UK’s EPSRC (EP/L024195). Via our membership of the UK’s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk). The authors also acknowledge the use of the UCL Legion High Performance Computing Facility (Legion@UCL), and associated support services, in the completion of this work.
Version: Published
DOI: 10.1039/C6CP03261C
URI: https://dspace.lboro.ac.uk/2134/24504
Publisher Link: http://dx.doi.org/10.1039/C6CP03261C
ISSN: 1463-9076
Appears in Collections:Published Articles (Materials)

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