Diffuse Scattering Bibliography

Software Used By The Calculator

WebGPU-FFT — Maksim Eremenko, repository: github.com/MaximEremenko/WebGPU-FFT
WebGPU-NUFFT — Maksim Eremenko, repository: github.com/MaximEremenko/WebGPU-NUFFT
Plotly.js — Plotly Technologies Inc., plotly.com/javascript

Diffuse-Scattering Theory And Calculation References

Butler and Welberry diffuse-scattering calculation paper

Butler, B. D., & Welberry, T. R. (1992). Calculation of diffuse scattering from simulated disordered crystals: a comparison with optical transforms. Journal of Applied Crystallography, 25(3), 391-399.

Diffuse-scattering interpretation background

Welberry, T. R., & Butler, B. D. (1994). Interpretation of diffuse X-ray scattering via models of disorder. Journal of Applied Crystallography, 27(3), 205-231.

Butler-Welberry adaptation for RMC electron diffraction

Goodwin, A. L., Withers, R. L., & Nguyen, H. B. (2007). Real-space refinement of single-crystal electron diffuse scattering and its application to Bi₂Ru₂O_7−δ. Journal of Physics: Condensed Matter, 19(33), 335216.

Kinematic diffraction background

Cowley, J. M. (1995). Diffraction Physics. Elsevier.

Scatty (magnetic and nuclear diffuse scattering; the calculator is checked against it)

Paddison, J. A. M. (2019). Ultrafast calculation of diffuse scattering from atomistic models. Acta Crystallographica Section A, 75, 14-24.

Spinteract (the scale and background fit and R_wp of Comparing With Data)

Paddison, J. A. M. (2022). Spinteract: a program to refine magnetic interactions to diffuse scattering data. arXiv:2210.09016. arxiv.org/abs/2210.09016

Scattering Table Families Exposed In The UI

Use the exact family name shown in the UI together with one of the following standard references.

Neutron scattering lengths

Sears, V. F. (1992). Neutron scattering lengths and cross sections. Neutron News, 3(3), 26-37.

Waasmaier

Waasmaier, D., & Kirfel, A. (1995). New analytical scattering-factor functions for free atoms and ions. Acta Crystallographica Section A, 51, 416-431.

Lobato

Lobato, I., & Van Dyck, D. (2014). An accurate parameterization for scattering factors, electron densities and electrostatic potentials for neutral atoms that obey the Mott-Bethe formula. Acta Crystallographica Section A, 70, 636-649.

Peng 0.4 / Peng family

Peng, L.-M., Ren, G., Dudarev, S. L., & Whelan, M. J. (1996). Robust parameterization of elastic and absorptive electron atomic scattering factors. Acta Crystallographica Section A, 52, 257-276.

Doyle

Doyle, P. A., & Turner, P. S. (1968). Relativistic Hartree-Fock X-ray and electron scattering factors. Acta Crystallographica Section A, 24, 390-397.

Weickenmeier

Weickenmeier, A., & Kohl, H. (1991). Computation of absorptive form factors for high-energy electron diffraction. Acta Crystallographica Section A, 47, 590-597.

Kirkland

Kirkland, E. J. (2010). Advanced Computing in Electron Microscopy. 2nd edition. Springer.

RMC And RMCProfile References

RMCProfile overview paper

Tucker, M. G., Keen, D. A., Dove, M. T., Goodwin, A. L., & Hui, Q. (2007). RMCProfile: Reverse Monte Carlo for polycrystalline materials. Journal of Physics: Condensed Matter, 19, 335218.

RMCProfile nanoscale manuscript

Eremenko, M., Krayzman, V., Gagin, A., & Levin, I. (2017). Advancing reverse Monte Carlo structure refinements to the nanoscale. Journal of Applied Crystallography, 50, 1561-1570.

RMCProfile user manual

Tucker, M., Dove, M., Goodwin, A., Phillips, A., Keen, D., Playford, H., Slawinski, W. A., Levin, I., Krayzman, V., Eremenko, M., & Zhang, Y. RMCProfile User Manual, code version 6.7.9.

RMCProfile EXAFS / combined-scattering extension manual

Krayzman, V., & Levin, I. A Combined Fit of X-ray/Neutron Total Scattering, EXAFS, and Electron Diffuse Scattering in RMCProfile: User Manual. National Institute of Standards and Technology. Available at nist.gov/system/files/documents/2017/10/04/manual_rmcprofileexafs_v6.pdf.

MOSAIC And Sample-Context References

MOSAIC manuscript

Eremenko, M. (2026). A Filter-Based Approach Linking Diffuse Scattering Features to Site-Resolved Real-Space Fields. Manuscript referenced by the MOSAIC project documentation.

MOSAIC software

Eremenko, M. (2026). MOSAIC, version 0.1.0. GitHub repository: github.com/MaximEremenko/MOSAIC.

PMN / relaxor benchmark context (2025 paper)

Eremenko, M., Krayzman, V., Gorfman, S., Bosak, A., Playford, H. Y., Chater, P. A., Ravel, B., Laws, W. J., Ye, F., Minelli, A., and co-authors. (2025). Emergent topological polarization textures in relaxor ferroelectrics. Nature Communications, 16, 7531.

Earlier PMN local-order / PNR context

Eremenko, M., Krayzman, V., Bosak, A., Playford, H. Y., Chapman, K. W., Woicik, J. C., Ravel, B., & Levin, I. (2019). Local atomic order and hierarchical polar nanoregions in a classical relaxor ferroelectric. Nature Communications, 10(1), 2728.

Practical Citation Rule

When publishing or sharing results from this calculator, record backend, scattering type, exact family name selected in the UI, reciprocal-space grid settings, and whichever sample-context paper is relevant to the figure or dataset.