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Ordering and dimensional crossovers in metallic glasses and liquids

Chen, David Z. and An, Qi and Goddard, William A., III and Greer, Julia R. (2017) Ordering and dimensional crossovers in metallic glasses and liquids. Physical Review B, 95 (2). Art. No. 024103. ISSN 2469-9950.

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The atomic-level structures of liquids and glasses are amorphous, lacking long-range order. We characterize the atomic structures by integrating 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). Resulting cumulative coordination numbers (CN) show that metallic liquids have a dimension of d=2.55±0.06 from the center atom to the first coordination shell and metallic glasses have d=2.71±0.04, both less than 3. Between the first and second coordination shells, both phases crossover to a dimension of d=3, as for a crystal. Observations from discrete atom center-of-mass position counting are corroborated by continuously counting Cu glass- and liquid-phase atoms on an artificial grid, which accounts for the occupied atomic volume. Results from Cu grid analysis show short-range d=2.65 for Cu liquid and d=2.76 for Cu glass. Cu grid structures crossover to d=3 at ξ ∼ 8Å (∼3 atomic diameters). We study the evolution of local structural dimensions during quenching and discuss its correlation with the glass transition phenomenon.

Item Type:Article
Related URLs:
URLURL TypeDescription Material Paper
An, Qi0000-0003-4838-6232
Goddard, William A., III0000-0003-0097-5716
Greer, Julia R.0000-0002-9675-1508
Additional Information:© 2017 American Physical Society. (Received 1 February 2016; revised manuscript received 8 November 2016; published 4 January 2017) 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 U.S. Department of Energy, Office of the Basic Energy Sciences (DOE-BES) under Grant DE-SC0006599 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 National Science Foundation (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 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.
Group:Kavli Nanoscience Institute
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0006599
Department of Energy (DOE) National Nuclear Security AdministrationDE-FC52-08NA28613
NSF Graduate Research FellowshipDGE-1144469
Issue or Number:2
Record Number:CaltechAUTHORS:20170104-164339438
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Official Citation:Ordering and dimensional crossovers in metallic glasses and liquids David Z. Chen, Qi An, William A. Goddard, III, and Julia R. Greer Phys. Rev. B 95, 024103
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73248
Deposited By: George Porter
Deposited On:05 Jan 2017 16:28
Last Modified:03 Oct 2019 16:26

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