The role of absorption in three-dimensional electron diffraction dynamical structure refinement
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2026
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| _version_ | 1866914315887443968 |
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| author | Colmey, Benjamin Doherty, Tiarnan A. S. Malik, Shreshth A. Midgley, Paul A. |
| author_facet | Colmey, Benjamin Doherty, Tiarnan A. S. Malik, Shreshth A. Midgley, Paul A. |
| contents | The role of absorption in 3D electron diffraction is established through analytical theory, simulation, and dynamical refinement. A two-beam expression for the absorbed integrated intensity is derived, showing that for $t/ξ_g \ll 1$ reflections follow a uniform exponential decay set by the mean absorptive potential $U_0'$. Many-beam simulations demonstrate that neglecting absorption in dynamical refinement of integrated intensities incurs a residual that increases linearly with thickness and diverges near zone axes. Dynamical refinements were performed on CsPbBr$_3$, quartz, and borane, with the inclusion of absorption yielding an improvement in $R_{\mathrm{obs}}$ from $6.4$ to $5.3$ \% for CsPbBr$_3$ and negligible changes for quartz and borane. Absorption is therefore deemed negligible for routine refinement of integrated intensities except in high-$Z$ materials at thicknesses approaching $ξ_g$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_08935 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | The role of absorption in three-dimensional electron diffraction dynamical structure refinement Colmey, Benjamin Doherty, Tiarnan A. S. Malik, Shreshth A. Midgley, Paul A. Materials Science The role of absorption in 3D electron diffraction is established through analytical theory, simulation, and dynamical refinement. A two-beam expression for the absorbed integrated intensity is derived, showing that for $t/ξ_g \ll 1$ reflections follow a uniform exponential decay set by the mean absorptive potential $U_0'$. Many-beam simulations demonstrate that neglecting absorption in dynamical refinement of integrated intensities incurs a residual that increases linearly with thickness and diverges near zone axes. Dynamical refinements were performed on CsPbBr$_3$, quartz, and borane, with the inclusion of absorption yielding an improvement in $R_{\mathrm{obs}}$ from $6.4$ to $5.3$ \% for CsPbBr$_3$ and negligible changes for quartz and borane. Absorption is therefore deemed negligible for routine refinement of integrated intensities except in high-$Z$ materials at thicknesses approaching $ξ_g$. |
| title | The role of absorption in three-dimensional electron diffraction dynamical structure refinement |
| topic | Materials Science |
| url | https://arxiv.org/abs/2602.08935 |