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Percolation structure in metallic glasses and liquids

Chen, David Z. and An, Qi and Goddard, William A., III and Greer, Julia R. (2016) Percolation structure in metallic glasses and liquids. . (Submitted)

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The atomic-level structures of liquids and glasses are similar, obscuring any structural basis for the glass transition. To delineate structural differences between them, we characterized the atomic structures using the integrated radial distribution functions (RDF) from molecular dynamics (MD) simulations for several metallic liquids and glasses: Cu_(46)Zr_(54), Ni_(80)Al_(20), Ni_(33.3)Zr_(66.7), and Pd_(82)Si_(18). We find that the integrated RDF leads to cumulative coordination numbers (CN) that are similar for all four metallic glasses and for all four liquids, but are consistently different between the liquid and glass phases. We find that metallic liquids have a fractal dimension of df = 2.54 ± 0.06 from the center atom to the first coordination shell whereas the metallic glasses have d_f = 2.66 ± 0.04, which suggests the development of weak ordering during the glass transition. Beyond the second coordination shell, the CN indicates a dimension of d = 3 as for a crystal. Crossovers in dimension from d_f~2.54-2.66 to d = 3 between the first and second coordination shells imply an underlying percolation structure in metallic liquids and glasses.

Item Type:Report or Paper (Discussion Paper)
Related URLs:
URLURL TypeDescription Paper
An, Qi0000-0003-4838-6232
Goddard, William A., III0000-0003-0097-5716
Greer, Julia R.0000-0002-9675-1508
Additional Information:Submitted on 9 Jan 2016. The authors would like to acknowledge Jun Ding and Mark Asta for pointing out the sensitivity in measuring precise RDF peak positions. The authors gratefully acknowledge the financial support of the US Department of Energy, Office of the Basic Energy Sciences (DOEBES) and NASA’s Space Technology Research Grants Program through J.R.G’s Early Career grants. Parts of the computations were carried out on the SHC computers (Caltech Center for Advanced Computing Research) provided by the Department of Energy National Nuclear Security Administration PSAAP project at Caltech (DE-FC52-08NA28613) and by the NSF DMR-0520565 CSEM computer cluster. Q.A. and W.A.G. received support from NSF (DMR-1436985). This material is based upon work supported by the National Science Foundation (NSF) Graduate Research Fellowship under Grant No. DGE-1144469. Any opinion, findings, and conclusions or recommendations expressed in the material are those of the authors and do not necessarily reflect the views of the NSF.
Funding AgencyGrant Number
Department of Energy (DOE) National Nuclear Security AdministrationDE-FC52-08NA28613
Subject Keywords:Molecular dynamics, fractal dimension, coordination number, crossover
Record Number:CaltechAUTHORS:20160705-130213482
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:68830
Deposited By: Ruth Sustaita
Deposited On:05 Jul 2016 20:32
Last Modified:03 Oct 2019 10:16

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