Computation of diffuse scattering arising from one-phonon excitations in a neutron time-of-flight single-crystal Laue diffraction experiment
| العنوان: | Computation of diffuse scattering arising from one-phonon excitations in a neutron time-of-flight single-crystal Laue diffraction experiment |
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| المؤلفون: | Martin von Zimmerman, Keith Refson, Matthias J. Gutmann, Gabriella Graziano, Sanghamitra Mukhopadhyay |
| المصدر: | Journal of Applied Crystallography Journal of applied crystallography 48(4), 1122-1129 (2015). doi:10.1107/S1600576715010912 |
| بيانات النشر: | International Union of Crystallography, 2015. |
| سنة النشر: | 2015 |
| مصطلحات موضوعية: | Phonon, Population, Ab initio, Molecular physics, single crystals, General Biochemistry, Genetics and Molecular Biology, Condensed Matter::Materials Science, Optics, Condensed Matter::Superconductivity, Neutron, education, Physics, Laue diffraction, education.field_of_study, business.industry, Computer Science::Information Retrieval, phonon excitation, Condensed Matter::Mesoscopic Systems and Quantum Hall Effect, Research Papers, neutron time-of-flight, X-ray crystallography, ddc:540, Density functional theory, Condensed Matter::Strongly Correlated Electrons, business, Single crystal, Excitation |
| الوصف: | A methodology is presented to compute diffuse scattering arising from one-phonon excitations in a time-of-flight neutron single-crystal Laue diffraction experiment from density functional theory results. This methodology is illustrated using NaCl as an example. Direct phonon excitation in a neutron time-of-flight single-crystal Laue diffraction experiment has been observed in a single crystal of NaCl. At room temperature both phonon emission and excitation leave characteristic features in the diffuse scattering and these are well reproduced using ab initio phonons from density functional theory (DFT). A measurement at 20 K illustrates the effect of thermal population of the phonons, leaving the features corresponding to phonon excitation and strongly suppressing the phonon annihilation. A recipe is given to compute these effects combining DFT results with the geometry of the neutron experiment. |
| اللغة: | English |
| تدمد: | 1600-5767 0021-8898 |
| DOI: | 10.1107/S1600576715010912 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58f63a1de73c543d00c202256862b3a5 http://europepmc.org/articles/PMC4520289 |
| Rights: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....58f63a1de73c543d00c202256862b3a5 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 16005767 00218898 |
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| DOI: | 10.1107/S1600576715010912 |