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Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure

An, Qi and Garrett, Glenn and Samwer, Konrad and Liu, Yi and Zybin, Sergey V. and Luo, Sheng-Nian and Demetriou, Marios D. and Johnson, William L. and Goddard, William A., III (2011) Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure. Journal of Physical Chemistry Letters, 2 (11). pp. 1320-1323. ISSN 1948-7185 . https://resolver.caltech.edu/CaltechAUTHORS:20110624-154855798

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Abstract

We demonstrate the stochastic nature of cavitation in a binary metallic liquid Cu_(46)Zr_(54) during hydrostatic expansion by employing molecular dynamics (MD) simulations using a quantum mechanics (QM)-derived potential. The activation volume is obtained from MD simulations and transition-state theory. Extrapolation of the pressure dependence of the activation volume from our MD simulations to low tensile pressure agrees remarkably with macroscale cavitation experiments. We find that classical nucleation theory can predict the cavitation rate if we incorporate the Tolman length derived from the MD simulations.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jz200351mDOIArticle
http://pubs.acs.org/doi/full/10.1021/jz200351mPublisherArticle
ORCID:
AuthorORCID
An, Qi0000-0003-4838-6232
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2011 American Chemical Society. Received: March 15, 2011 Accepted: May 12, 2011. Published in issue June 02, 2011. Article ASAP May 16, 2011. Just accepted manuscript May 12, 2011. Q.A., W.A.G., G.G., and W.L.J. would like to thank NSF DMR-0520565 Caltech CSEM for support. K.S. is grateful for support by the DFG via the SFB 602 and the Leibniz-Program. S.N.L. is supported by the ASC program at LANL.
Funders:
Funding AgencyGrant Number
NSFDMR-0520565
Deutsche Forschungsgemeinschaft (DFG)SFB 602
Leibniz ProgramUNSPECIFIED
Los Alamos National LaboratoryUNSPECIFIED
Issue or Number:11
Record Number:CaltechAUTHORS:20110624-154855798
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20110624-154855798
Official Citation:Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure Qi An, Glenn Garrett, Konrad Samwer, Yi Liu, Sergey V. Zybin, Sheng-Nian Luo, Marios D. Demetriou, William L. Johnson, William A. Goddard III The Journal of Physical Chemistry Letters 2011 2 (11), 1320-1323
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:24212
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:27 Jun 2011 16:38
Last Modified:03 Oct 2019 02:54

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