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Updated: May 31, 2026
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Cavitation in liquid metals under negative pressures. Molecular dynamics modeling and simulation
T T Bazhirov1, G E Norman, V V Stegailov
1Joint Institute for High Temperatures of Russian Academy of Sciences, Izhorskaya street 13/19, 125412 Moscow, Russia. Moscow Institute of Physics and Technology (State University), Institutskii pereulok 9, 141700 Dolgoprudny, Moscow Region, Russia.
Summary
Molecular dynamics simulations reveal cavitation as a stochastic process in stretched liquids, offering new insights into liquid phase stability and kinetics. This approach provides accurate cavitation rate estimations, differing from classic theories.
Area of Science:
- Materials Science
- Physical Chemistry
- Computational Physics
Background:
- Cavitation, the formation of vapor-filled cavities in liquids, is crucial in various physical and chemical processes.
- Understanding cavitation dynamics in metastable liquids is essential for predicting material behavior under stress.
- Existing theories, like classic nucleation theory, may not fully capture the stochastic nature of cavitation.
Purpose of the Study:
- To present a novel approach for studying cavitation in stretched liquids using molecular dynamics (MD) simulations.
- To investigate the equation of state and stability limits of metastable liquid phases.
- To analyze cavitation kinetics and dynamics, and compare simulation results with theoretical predictions.
Main Methods:
- Employing molecular dynamics (MD) simulations that leverage stochastic properties to model cavitation.
- Investigating cavitation phenomena in liquid metals such as Lead (Pb), Lithium (Li), and a Pb-Li alloy.
- Utilizing the Kolmogorov-Johnson-Mehl-Avrami (KJMA) equation for estimating cavitation rates and comparing with MD results.
Main Results:
- MD simulations successfully model cavitation as a stochastic phenomenon.
- Quantitative and qualitative discrepancies were observed between classic nucleation theory and MD findings.
- The KJMA equation demonstrated good agreement with MD results for cavitation rate estimation.
- Analysis included equation of state, stability limits, and cavitation dynamics at various temperatures.
Conclusions:
- The developed MD approach provides a robust method for studying stochastic cavitation.
- MD simulations offer a more accurate representation of cavitation kinetics and dynamics compared to classic theories.
- The KJMA equation serves as a valuable alternative for quantifying cavitation rates in such systems.
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