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

作者：An Qi; Garrett Glenn; Samwer Konrad; Liu Yi; Zybin Sergey V; Luo Sheng Nian; Demetriou Marios D; Johnson William L^*; Goddard William A III

来源：Journal of Physical Chemistry Letters, 2011, 2(11): 1320-1323.

DOI：10.1021/jz200351m

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.

• 出版日期2011-6-2
• 单位Los Alamos