Molecular dynamic studies on materials under laser shocks

Molecular dynamic (MD) simulations offer a powerful means of understanding the microscopic characteristics of shock-propagation through solids and fluids, especially for the short spatial and temporal scales relevant to laser-driven shocks. First-principles molecular dynamics can be directly compare...

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Bibliographic Details
Published in:Phase transitions 2009-02, Vol.82 (2), p.167-190
Main Authors: Godwal, B.K., Verma, A.K., Jeanloz, R.
Format: Article
Language:English
Subjects:
Atoms & subatomic particles
Crack propagation
Crystals
Hugoniot
molecular dynamics
Molecules
phase transition
Phase transitions
shock
Simulation
Thermodynamics
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Summary:Molecular dynamic (MD) simulations offer a powerful means of understanding the microscopic characteristics of shock-propagation through solids and fluids, especially for the short spatial and temporal scales relevant to laser-driven shocks. First-principles molecular dynamics can be directly compared with time-resolved experimental measurements, and methods based on empirical (embedded-atom) potentials fitted to first-principles quantum-mechanical calculations are effective for MD simulations of shock propagation through many millions of atoms. In comparison, thermodynamic approaches based on free-energy considerations do not provide detailed information about mechanical-relaxation or phase-transformation processes within the shock front. We illustrate these ideas by way of embedded-atom simulations of shock-wave propagation through copper crystals of different orientation.
ISSN:0141-1594
1029-0338
DOI:10.1080/01411590802513748