An application of multigrain approaches to the structural solution of grains from polycrystalline samples

J. Davaasambuu*, J. Wright, H. O. Soerensen, S. Schmidt, H. F. Poulsen, S. Techert

*Corresponding author for this work

Research output: Contribution to journalConference articleResearchpeer-review

Abstract

The overlap of diffraction spots from different grains was investigated to understand the influence of experimental factors on the x-ray diffraction data quality and to optimize the experimental parameters for data collection on polycrystalline samples. Diffraction patterns for photoactive polycrystals were indexed and sorted with respect to grains using multigrain approaches. The indexing of diffraction spots and the identification of grains for tetrathiafulvalene-p-chloranil samples were performed using the ImageD11, GrainSpotter, GRAINDEX and Cell_now programs. In many cases, comparison of the results from these programs shows good agreement. For the individual grains from polycrystalline samples, the crystal structure was solved and refined using the SHELXTL program. After the structural refinement of the grains, the best and the average R1 values were 1.93% and 2.06%, respectively, which are on a comparable resolution level with that obtained from the x-ray single crystal measurements.

Original languageEnglish
JournalSolid State Phenomena
Volume288
Pages (from-to)119-123
Number of pages5
ISSN1012-0394
DOIs
Publication statusPublished - 2019
Event7th International Conference on Materials Science - Erenhot, China
Duration: 20 Jun 201822 Jun 2018

Conference

Conference7th International Conference on Materials Science
CountryChina
CityErenhot
Period20/06/201822/06/2018

Keywords

  • Multigrain approach
  • Photo-induced phase transition
  • Polycrystalline sample
  • X-ray diffraction

Cite this

@inproceedings{97991494b9994a85a155340aeb3dcb78,
title = "An application of multigrain approaches to the structural solution of grains from polycrystalline samples",
abstract = "The overlap of diffraction spots from different grains was investigated to understand the influence of experimental factors on the x-ray diffraction data quality and to optimize the experimental parameters for data collection on polycrystalline samples. Diffraction patterns for photoactive polycrystals were indexed and sorted with respect to grains using multigrain approaches. The indexing of diffraction spots and the identification of grains for tetrathiafulvalene-p-chloranil samples were performed using the ImageD11, GrainSpotter, GRAINDEX and Cell_now programs. In many cases, comparison of the results from these programs shows good agreement. For the individual grains from polycrystalline samples, the crystal structure was solved and refined using the SHELXTL program. After the structural refinement of the grains, the best and the average R1 values were 1.93{\%} and 2.06{\%}, respectively, which are on a comparable resolution level with that obtained from the x-ray single crystal measurements.",
keywords = "Multigrain approach, Photo-induced phase transition, Polycrystalline sample, X-ray diffraction",
author = "J. Davaasambuu and J. Wright and Soerensen, {H. O.} and S. Schmidt and Poulsen, {H. F.} and S. Techert",
year = "2019",
doi = "10.4028/www.scientific.net/SSP.288.119",
language = "English",
volume = "288",
pages = "119--123",
journal = "Solid State Phenomena",
issn = "1012-0394",
publisher = "Scientific.Net",

}

An application of multigrain approaches to the structural solution of grains from polycrystalline samples. / Davaasambuu, J.; Wright, J.; Soerensen, H. O.; Schmidt, S.; Poulsen, H. F.; Techert, S.

In: Solid State Phenomena, Vol. 288, 2019, p. 119-123.

Research output: Contribution to journalConference articleResearchpeer-review

TY - GEN

T1 - An application of multigrain approaches to the structural solution of grains from polycrystalline samples

AU - Davaasambuu, J.

AU - Wright, J.

AU - Soerensen, H. O.

AU - Schmidt, S.

AU - Poulsen, H. F.

AU - Techert, S.

PY - 2019

Y1 - 2019

N2 - The overlap of diffraction spots from different grains was investigated to understand the influence of experimental factors on the x-ray diffraction data quality and to optimize the experimental parameters for data collection on polycrystalline samples. Diffraction patterns for photoactive polycrystals were indexed and sorted with respect to grains using multigrain approaches. The indexing of diffraction spots and the identification of grains for tetrathiafulvalene-p-chloranil samples were performed using the ImageD11, GrainSpotter, GRAINDEX and Cell_now programs. In many cases, comparison of the results from these programs shows good agreement. For the individual grains from polycrystalline samples, the crystal structure was solved and refined using the SHELXTL program. After the structural refinement of the grains, the best and the average R1 values were 1.93% and 2.06%, respectively, which are on a comparable resolution level with that obtained from the x-ray single crystal measurements.

AB - The overlap of diffraction spots from different grains was investigated to understand the influence of experimental factors on the x-ray diffraction data quality and to optimize the experimental parameters for data collection on polycrystalline samples. Diffraction patterns for photoactive polycrystals were indexed and sorted with respect to grains using multigrain approaches. The indexing of diffraction spots and the identification of grains for tetrathiafulvalene-p-chloranil samples were performed using the ImageD11, GrainSpotter, GRAINDEX and Cell_now programs. In many cases, comparison of the results from these programs shows good agreement. For the individual grains from polycrystalline samples, the crystal structure was solved and refined using the SHELXTL program. After the structural refinement of the grains, the best and the average R1 values were 1.93% and 2.06%, respectively, which are on a comparable resolution level with that obtained from the x-ray single crystal measurements.

KW - Multigrain approach

KW - Photo-induced phase transition

KW - Polycrystalline sample

KW - X-ray diffraction

U2 - 10.4028/www.scientific.net/SSP.288.119

DO - 10.4028/www.scientific.net/SSP.288.119

M3 - Conference article

AN - SCOPUS:85064227610

VL - 288

SP - 119

EP - 123

JO - Solid State Phenomena

JF - Solid State Phenomena

SN - 1012-0394

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