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 3rd

doi:10.1021/jz200351m

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

J Phys Chem Lett. 2011 Jun 2;2(11):1320-3. doi: 10.1021/jz200351m. Epub 2011 May 16.

Authors

Qi An, Glenn Garrett, Konrad Samwer¹, Yi Liu, Sergey V Zybin, Sheng-Nian Luo², Marios D Demetriou, William L Johnson, William A Goddard 3rd

Affiliations

¹ §I. Physik Institute, University of Goettingen, Goettingen, Germany.
² ∥Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

PMID: 26295428
DOI: 10.1021/jz200351m

Abstract

We demonstrate the stochastic nature of cavitation in a binary metallic liquid Cu46Zr54 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.

Keywords: CNT; activation volume; cavitation; stochastic; tolman.