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
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.
Group Members
An, Q., Garrett, G., Samwer, K., Liu, Y., Zybin, S. V., Luo, S., Demetriou, M. D., Johnson, W. L., & III, W. A. G. (2011). Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure. *J. Phys. Chem. Lett.*, *2*(11), 1320-1323. https://doi.org/10.1021/jz200351m