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| Main Authors: | , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2406.18177 |
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| _version_ | 1866916559465742336 |
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| author | Schertenleib, Till Schmuckler, Daniel Chen, Yucong Jin, Geng Bang Queen, Wendy L. Billinge, Simon J. L. |
| author_facet | Schertenleib, Till Schmuckler, Daniel Chen, Yucong Jin, Geng Bang Queen, Wendy L. Billinge, Simon J. L. |
| contents | In this work, we explored data acquisition protocols and improved data reduction protocols using PDFgetX3 to obtain reliable data for atomic pair distribution function (PDF) analysis from a laboratory-based Mo x-ray source. A variable counting scheme is described that preferentially counts in the high-angle region of the diffraction pattern. The effects on the resulting PDF are studied by varying the overall count time, the use of Soller slits, and limiting the out-of-plane divergence of the incident beam. The protocols are tested using an amorphous silica and a quartz sample. We also present a modification to the current PDFgetX3 data corrections to take care of sample absorption, which was previously neglected in the use of that program for high-energy synchrotron x-ray data. We show that, despite limitations in the Q-range and flux of laboratory instruments, reasonable data for PDF model fits may be obtained using the best protocols in a few hours of counting. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_18177 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Testing Protocols for Obtaining Reliable PDFs from Laboratory x-ray Sources Using PDFgetX3 Schertenleib, Till Schmuckler, Daniel Chen, Yucong Jin, Geng Bang Queen, Wendy L. Billinge, Simon J. L. Materials Science In this work, we explored data acquisition protocols and improved data reduction protocols using PDFgetX3 to obtain reliable data for atomic pair distribution function (PDF) analysis from a laboratory-based Mo x-ray source. A variable counting scheme is described that preferentially counts in the high-angle region of the diffraction pattern. The effects on the resulting PDF are studied by varying the overall count time, the use of Soller slits, and limiting the out-of-plane divergence of the incident beam. The protocols are tested using an amorphous silica and a quartz sample. We also present a modification to the current PDFgetX3 data corrections to take care of sample absorption, which was previously neglected in the use of that program for high-energy synchrotron x-ray data. We show that, despite limitations in the Q-range and flux of laboratory instruments, reasonable data for PDF model fits may be obtained using the best protocols in a few hours of counting. |
| title | Testing Protocols for Obtaining Reliable PDFs from Laboratory x-ray Sources Using PDFgetX3 |
| topic | Materials Science |
| url | https://arxiv.org/abs/2406.18177 |