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Now showing items 1-3 of 3
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 ...
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 ...