Atomistic three-dimensional coherent x-ray imaging of nonbiological systems
Abstract
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 \AA{} resolution for particles of 11 nm diameter.
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Massively parallel computing models can now describe the complete x-ray induced process from ionization to inner-vacancy decays to elastic and inelastic scattering, and give guidance on optimized imaging parameters.
“Massively parallel computing models can now describe the complete x-ray induced process from ionization to inner-vacancy decays, to elastic and inelastic scattering processes, and give guidance on optimized imaging parameters [98].”
From Roadmap of ultrafast x-ray atomic and molecular physics (2018) · cites this paper as [98]
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Ho, P. J., Daurer, B. J., Hantke, M. F., Bielecki, J., Haddad, A. A., Bucher, M., Doumy, G., Ferguson, K., Flückiger, L., Gorkhover, T., et al. (2020) · Nature Communications · doi:10.1038/s41467-019-13905-9 · Cited by 50 · see citing works
Self-citationLarge-scale atomistic calculations of clusters in intense x-ray pulses
Ho, P. J., & Knight, C. (2017) · Journal of Physics B Atomic Molecular and Optical Physics · doi:10.1088/1361-6455/aa69e6 · Cited by 26 · see citing works
Self-citationUltrafast Structural Dynamics of Nanoparticles in Intense Laser Fields
Nishiyama, T., Kumagai, Y., Niozu, A., Fukuzawa, H., Motomura, K., Bucher, M., Ito, Y., Takanashi, T., Asa, K., Sato, Y., et al. (2019) · Physical Review Letters · doi:10.1103/physrevlett.123.123201 · Cited by 24 · see citing works
Self-citationLi, X., Inhester, L., Robatjazi, S. J., Erk, B., Boll, R., Hanasaki, K., Toyota, K., Hao, Y., Bomme, C., Rudek, B., et al. (2021) · Physical Review Letters · doi:10.1103/physrevlett.127.093202 · Cited by 11 · see citing works
Self-citationNon-linear enhancement of ultrafast X-ray diffraction through transient resonances
Kuschel, S., Ho, P. J., Haddad, A. A., Zimmermann, F. F., Flueckiger, L., Ware, M. R., Duris, J., MacArthur, J., Lutman, A. A., Lin, M., et al. (2025) · Nature Communications · doi:10.1038/s41467-025-56046-y · Cited by 14 · see citing works
Self-citationHo, P. J., Knight, C., & Young, L. (2021) · Structural Dynamics · doi:10.1063/4.0000105 · Cited by 9 · see citing works
Self-citationAbdullah, M. M., Son, S.-K., Jurek, Z., & Santra, R. (2018) · IUCrJ · doi:10.1107/s2052252518011442 · Cited by 8 · see citing works
Nishiyama, T., Niozu, A., Bostedt, C., Ferguson, K., Sato, Y., Hutchison, C. D. M., Nagaya, K., Fukuzawa, H., Motomura, K., Wada, S., et al. (2019) · IUCrJ · doi:10.1107/s2052252519014222 · Cited by 7 · see citing works
Self-citationSpence, J. C. H. (2017) · Advances in imaging and electron physics · doi:10.1016/bs.aiep.2017.01.008 · Cited by 5 · see citing works
Ultraintense, ultrashort pulse X-ray scattering in small molecules
Ho, P. J., Fouda, A. E. A., Li, K., Doumy, G., & Young, L. (2021) · Faraday Discussions · doi:10.1039/d0fd00106f · Cited by 4 · see citing works
Self-citationShao, H., & Starace, A. F. (2019) · Physical Review A · doi:10.1103/physreva.99.033413 · Cited by 3 · see citing works
Theory of resonant x-ray scattering with ultrafast intense pulses
Venkatesh, A., & Ho, P. J. (2025) · Physical Review A · doi:10.1103/physreva.111.023101 · Cited by 4 · see citing works
Self-citationExtended x-ray emission times of clusters in intense x-ray pulses
Ho, P. J., Knight, C., & Young, L. (2020) · Physical Review A · doi:10.1103/physreva.101.043413 · Cited by 3 · see citing works
Self-citationA high repetition rate millimeter wavelength accelerator for an X-ray free-electron laser
Zholents, A. A., Baturin, S. S., Doran, S., Jansma, W., Fedurin, M., Kasa, M., Kusche, K., Lee, S.-H., Nassiri, A., Piot, P., et al. (2025) · Journal of Instrumentation · doi:10.1088/1748-0221/20/01/p01023 · Cited by 2 · see citing works
Incorporating particle symmetry into orientation determination in single-particle imaging
Tegze, M., & Bortel, G. (2018) · Acta Crystallographica Section A Foundations and Advances · doi:10.1107/s2053273318008999 · Cited by 2 · see citing works
Self-citation2016 Annual Report - Argonne Leadership Computing Facility
Argonne National Lab. (ANL), A., Collins, J., USDOE, Papka, M., Cerny, B., & Coffey, R. (2016) · doi:10.2172/1372103 · Cited by 2 · see citing works
X-ray Free-Electron Lasers: A New Tool for Atomic, Molecular and Chemical Dynamics
Ho, P. J., Doumy, G., & Young, L. (2021) · ACS symposium series · doi:10.1021/bk-2021-1398.ch002 · Cited by 1 · see citing works
Self-citationBucher, M., Ho, P. J., Ferguson, K., Gorkhover, T., Marinelli, A., Rupp, D., Geßner, O., Vilesov, A. F., Rolles, D., Rudenko, A., et al. (2017) · Conference on Lasers and Electro-Optics Europe & European Quantum Electronics Conference (CLEO/Europe-EQEC) · doi:10.1109/cleoe-eqec.2017.8087754
Self-citationQuantum interference in two-atom resonant x-ray scattering of an intense attosecond pulse
Venkatesh, A., & Ho, P. J. (2026) · Physical Review A · doi:10.1103/97ss-g7lp
Self-citation
- Authors
- Ho, P. J., Knight, C., Tegze, M., Faigel, G., Bostedt, C., & Young, L.
- Affiliations
- Argonne National Laboratory (US)
- Institute for Solid State Physics and Optics (HU)
- Northwestern University (US)
- Corresponding author
- Ho, Phay J.
- Venue
- Physical Review A
- Publisher
- American Physical Society (APS)
- Published
- 2016-12-12
- Volume
- 94
- Issue
- 6
- ISSN
- 0556-2791 (ISSN-L)
- 2469-9926
- 2469-9934
- OpenAlex
- W2562223509
- Cited by
- 20
- References
- 82
- Citations by year
- 2026: 1 · 2025: 3 · 2021: 4 · 2020: 2 · 2019: 3 · 2018: 3 · 2017: 3 · 2016: 1
- FWCI
- 3.74
- Type
- journal article
- Language
- en
- Open access
- closed
- Licence
- Locations
- Physical Review A (publishedVersion)
- Repository of the Academy's Library (Library of the Hungarian Academy of Sciences) (acceptedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- Funders
- U.S. Department of Energy (DE-AC02-06CH11357)
- Országos Tudományos Kutatási Alapprogramok (K115504)
- Topics
- Physical Sciences › Physics and Astronomy › Radiation › Advanced X-ray Imaging Techniques
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Laser-Matter Interactions and Applications
- Physical Sciences › Materials Science › Materials Chemistry › X-ray Diffraction in Crystallography
- Keywords
- coherent X-ray diffraction imaging, 3D imaging, resolution limit, argon clusters, electron dynamics, lattice dynamics, Compton scattering, free electron scattering, ultrafast X-ray pulses, pulse parameters, atomic resolution imaging
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