Now showing items 1-3 of 3
Atomistic characterization of stochastic cavitation of a binary metallic liquid under negative pressure
(American Chemical Society, 2011)
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 ...
Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments
(2010 Wiley Periodicals, Inc., 2011)
We describe the first principle-based electron force field (eFF) methodology for modeling the simultaneous dynamics of electrons and nuclei (eMD) evolving nonadiabatically under transient extreme conditions. We introduce ...
Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials
(American Physical Society, 2011)
The fundamental processes in shock-induced instabilities of materials remain obscure, particularly for detonation of energetic materials. We simulated these processes at the atomic scale on a realistic model of a polymer-bonded ...