Neutron diffraction of hydrogenous materials: Measuring incoherent and coherent intensities separately

László Temleitner, Anne Stunault, Gabriel J. Cuello, László Pusztai

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9 Citations (Scopus)


Accurate determination of the coherent static structure factor of any disordered material containing substantial amounts of proton nuclei has proven to be rather problematic by neutron diffraction, due to the large incoherent cross section of 1H. This problem has continued to set severe obstacles to the reliable determination of liquid structures of hydrogenous materials up to this day, by introducing large uncertainties whenever a sample with a 1H content larger than about 20% had to be investigated by neutron diffraction. Huge theoretical efforts over the past 40 years which were aimed at estimating the incoherent background of such data did not result in any practical solution to the problem. Here, we present data for the coherent and incoherent contributions to the total static structure of mixtures of light and heavy water. The measurements were done using the polarized neutron diffraction technique, which uniquely allows determination of the two contributions separately. The data covers a wide range of momentum transfer (0.8-21 Å-1) and the entire composition range, i.e., light water contents between 0 and 100% at five different values. We show that the measured incoherent scattering can be approximated by a Gaussian function. The separately measured coherent intensities exhibit signs of small inelastic contributions. Out of several possible approaches, we have chosen to subtract a cubic background using the reverse Monte Carlo algorithm. This algorithm has the advantage of requiring an actual physical model with thousands of realistic water molecules at the correct density describing the corrected data. Finally, coherent static structure factors for five different compositions of liquid H2O and D2O mixtures are presented for which the huge incoherent background could actually be measured and separated, instead of being approximated as it has been done so far. These experimental results provide a strong hope that determining the structure of hydrogenous materials, including, e.g., protein solutions, may become feasible in the near future.

Original languageEnglish
Article number014201
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number1
Publication statusPublished - Jul 1 2015

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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