Neutron diffuse scattering in deuterated para-terphenyl, C18D14

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dc.contributor.authorGoossens, DJen_AU
dc.contributor.authorBeasley, AGen_AU
dc.contributor.authorWelberry, TRen_AU
dc.contributor.authorGutmann, MJen_AU
dc.contributor.authorPiltz, ROen_AU
dc.date.accessioned2009-06-22T01:44:30Zen_AU
dc.date.accessioned2010-04-30T05:04:13Zen_AU
dc.date.available2009-06-22T01:44:30Zen_AU
dc.date.available2010-04-30T05:04:13Zen_AU
dc.date.issued2009-03-25en_AU
dc.date.statistics2009-03-25en_AU
dc.description.abstractNeutron diffuse scattering is used to explore the short-range order (SRO) in deuterated para-terphenyl, C18D14. The crystal shows SRO because the central of the three phenyl groups of each molecule can twist positively or negatively and these twists are correlated over the local scale. The presence of incipient Bragg peaks at (1/2 1/2 0) at 200 K shows that these flips are negatively correlated along the a direction (nearest neighbour correlation coefficient of similar to-0.3) and b direction (nearest neighbour correlation coefficient of similar to-0.87) and appear essentially uncorrelated along c. Diffuse peak anisotropy indicates that the range of the correlations along b is found to be similar to 3 times that along a. These correlations persist, although weaker, at room temperature. A Monte Carlo simulation was used to impose a correlation structure on the population of central ring twists that was deduced from Bragg scattering. By then allowing displacive relaxation of the structure, the observed diffuse scattering was well reproduced. Modelling the displacive motions of molecules showed that the positions of nearest ab-plane neighbour molecules are strongly positively correlated, particularly for motions approximately parallel to a, while the displacive correlations are weaker between molecules stacked along c. The apparent contradiction that the displacements are most strongly correlated along a while the occupancies are most strongly correlated along b is explained in terms of the connectivity of molecular interactions. © 2009, Institute of Physicsen_AU
dc.identifier.articlenumber124204en_AU
dc.identifier.citationGoossens, D. J., Beasley, A. G., Welberry, T. R., Gutmann, M. J., & Piltz, R. O. (2009). Neutron diffuse scattering in deuterated para-terphenyl, C18D14. Journal of Physics: Condensed Matter, 21(12), 10, 124204. doi:10.1088/0953-8984/21/12/124204en_AU
dc.identifier.govdoc1273en_AU
dc.identifier.issn0953-8984en_AU
dc.identifier.issue12en_AU
dc.identifier.journaltitleJournal of Physics: Condensed Matteren_AU
dc.identifier.pagination10en_AU
dc.identifier.urihttp://dx.doi.org/10.1088/0953-8984/21/12/124204en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/1454en_AU
dc.identifier.volume21en_AU
dc.language.isoenen_AU
dc.publisherInstitute of Physicsen_AU
dc.subjectDiffuse scatteringen_AU
dc.subjectBragg curveen_AU
dc.subjectTerphenyl-paraen_AU
dc.subjectMonte Carlo Methoden_AU
dc.subjectPolyphenylsen_AU
dc.subjectBiphenylen_AU
dc.titleNeutron diffuse scattering in deuterated para-terphenyl, C18D14en_AU
dc.typeJournal Articleen_AU
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