Local order and orientational correlations in liquid and crystalline phases of carbon tetrabromide from neutron powder diffraction measurements

L. Temleitner, L. Pusztai

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18 Citations (Scopus)

Abstract

The liquid, plastic crystalline and ordered crystalline phases of CBr4 were studied using neutron-powder diffraction. The measured total scattering differential cross sections were modeled by reverse Monte Carlo simulation techniques (RMC++ and RMCPOW). Following successful simulations, the single-crystal-diffraction pattern of the plastic phase as well as partial radial distribution functions and orientational correlations for all the three phases have been calculated from the atomic coordinates (particle configurations). The single-crystal pattern, calculated from a configuration that had been obtained from modeling the powder pattern, shows identical behavior to the recent single-crystal data of Folmer [Phys. Rev. B 77, 144205 (2008)]. The BrBr partial radial-distribution functions of the liquid and plastic crystalline phases are almost the same while CC correlations clearly display long-range ordering in the latter phase. Orientational correlations also suggest strong similarities between liquid and plastic crystalline phases whereas the monoclinic phase behaves very differently. Orientations of the molecules are distinct in the ordered phase whereas in the plastic crystal their distribution seems to be isotropic.

Original languageEnglish
Article number134101
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number13
DOIs
Publication statusPublished - Apr 1 2010

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Neutron powder diffraction
liquid phases
plastics
Plastics
Crystalline materials
neutrons
Carbon
carbon
Liquids
diffraction
Single crystals
radial distribution
Distribution functions
single crystals
liquids
distribution functions
configurations
Powders
Diffraction patterns
diffraction patterns

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

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abstract = "The liquid, plastic crystalline and ordered crystalline phases of CBr4 were studied using neutron-powder diffraction. The measured total scattering differential cross sections were modeled by reverse Monte Carlo simulation techniques (RMC++ and RMCPOW). Following successful simulations, the single-crystal-diffraction pattern of the plastic phase as well as partial radial distribution functions and orientational correlations for all the three phases have been calculated from the atomic coordinates (particle configurations). The single-crystal pattern, calculated from a configuration that had been obtained from modeling the powder pattern, shows identical behavior to the recent single-crystal data of Folmer [Phys. Rev. B 77, 144205 (2008)]. The BrBr partial radial-distribution functions of the liquid and plastic crystalline phases are almost the same while CC correlations clearly display long-range ordering in the latter phase. Orientational correlations also suggest strong similarities between liquid and plastic crystalline phases whereas the monoclinic phase behaves very differently. Orientations of the molecules are distinct in the ordered phase whereas in the plastic crystal their distribution seems to be isotropic.",
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