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Title: Atomistic three-dimensional coherent x-ray imaging of nonbiological systems

We computationally study the resolution limits for three-dimensional coherent x-ray diffractive imaging of heavy, nonbiological systems using Ar clusters as a prototype. We treat electronic and nuclear dynamics on an equal footing and remove the frozen-lattice approximation often used in electronic damage studies. We explore the achievable resolution as a function of pulse parameters (fluence level, pulse duration, and photon energy) and particle size. The contribution of combined lattice and electron dynamics is not negligible even for 2 fs pulses, and the Compton scattering is less deleterious than in biological systems for atomic-scale imaging. Although free-electron scattering represents a significant background, we find that recovery of the original structure is in principle possible with 3 angstrom resolution for particles of 11 nm diameter.
 [1] ;  [2] ;  [3] ;  [3] ;  [4] ;  [5]
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States). Leadership Computing Facility
  3. Hungarian Academy of Sciences, Budapest (Hungary). Wigner Research Centre for Physics, Inst. for Solid State Physics and Optics
  4. Argonne National Lab. (ANL), Argonne, IL (United States); Northwestern Univ., Evanston, IL (United States). Dept. of Physics
  5. Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Chicago, IL (United States). James Franck Inst., Dept. of Physics
Publication Date:
Grant/Contract Number:
AC02-06CH11357; K115504
Accepted Manuscript
Journal Name:
Physical Review A
Additional Journal Information:
Journal Volume: 94; Journal Issue: 6; Journal ID: ISSN 2469-9926
American Physical Society (APS)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Research Development and Innovation Office of Hungary (NKFIH)
Country of Publication:
United States
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1335197