The Hunt for Hydrogen in the High-Pressure Phase of Ca(OH)2 and Ca(OD)2: Neutrons Versus X-Rays


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A recent measurement on the high-pressure phase of Ca(OH)2 using high-resolution synchrotron X-ray powder diffraction has been carried out on a hydrogenated sample at high-temperature. It complements an earlier time-of-flight neutron measurement carried out in the US on a deuterated sample at low temperature. The two protons are found by Rietveld refinement using a new suitable non-Fourier based strategy, for which GSAS and FullProf yield very similar results. Our X-ray result agrees with the previous neutron study for one proton site only, prompting us to reinvestigate the neutron data. A second new and distinct non Fourier-based strategy coupled with GSAS is used to tackle the latter data and indeed confirms the US results. Whilst the reasons for this X-Ray vs Neutron discrepancy can only be guessed at this stage, the use of the two related proton-finding strategies could be extended beyond our specific study.



Materials Science Forum (Volumes 443-444)

Edited by:

Yvonne Andersson, Eric J. Mittemeijer and Udo Welzel




R. J. Papoular and M. Kunz, "The Hunt for Hydrogen in the High-Pressure Phase of Ca(OH)2 and Ca(OD)2: Neutrons Versus X-Rays", Materials Science Forum, Vols. 443-444, pp. 341-344, 2004

Online since:

January 2004




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DOI: 10.1080/08957959608201416

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