Molecular dynamics simulations of inelastic x-ray scattering from shocked copper

By taking the spatial and temporal Fourier transforms of coordinates atoms in molecular dynamics simulations conducted using an embedded-atom-method potential, we calculate inelastic scattering x rays from copper single crystals shocked along [001] to pressures up 70 GPa. Above Hugoniot elastic limit, find that copious stacking faults generated at shock front introduce strong quasi-elastic (QES) competes with signal, which remains discernible within first Brillouin zone; for specific directions reciprocal space outside zone, QES dominates signal overwhelmingly. The synthetic spectra generate our suggest energy resolutions order 10 meV would be required distinguish zone shock-loaded copper. We further note high-resolution also affords possibility directly measuring particle velocities via Doppler shift. These are relevance future planned experiments x-ray Free Electron Laser facilities.