Atomistic Computational Model of Ultrafast Response of Complex Systems in Intense X-rays

We present a combined Monte-Carlo/Molecular-dynamics (MC/MD) computational model for treating ultrafast electronic damage processes and the subsequent structural distortion on complex systems exposed to femtosecond, high-intensity x-ray free-electrons laser pulses. ~Our first target systems are nickel nanoparticles since the range for self-seeded LCLS operation (7.1-9.5 keV) spans the nickel K-edge (8333 keV). Our MC/MD method includes the contribution of photoelectrons, Auger electrons, fluorescence photons and secondary electrons. ~It goes beyond the earlier particle approaches by tracking the electronic configuration of each charged particle throughout the x-ray pulse. With this new capability, we present the impact of both transient core-hole states and delocalized electrons, which may exist within, or within the proximity, of the nanoparticle, on the measured coherent x-ray diffraction pattern.