Reverse Monte Carlo investigation of the temperature dependent deuterium distribution in ZrCr2D4
2008 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, Vol. 457, no 1-2, 225-232 p.Article in journal (Refereed) Published
Short-range correlations in ZrCr2D4 have been investigated with total neutron scattering and Reverse Monte Carlo (RMC) modelling. Data were collected for the deuteride with a disordered deuterium lattice at 298 K, a partly ordered deuterium lattice at 248 K and a fully ordered deuterium lattice at 150 K. Short-range order (SRO) prevents occupation of interstitial sites closer than 2 angstrom from deuterium atoms in the disordered and partly ordered samples in agreement with the Switendick criterion and earlier investigations. The deuterium configurations at 298 and 248 K resemble those found in the fully ordered phase at length scales up to about 4 angstrom. There is no appreciable difference in the short-range deuterium correlations or the extent of the SRO at 248 K as compared to at 298 K. The differences and similarities with the previously investigated compound VD0.8 are discussed.
Place, publisher, year, edition, pages
2008. Vol. 457, no 1-2, 225-232 p.
disordered systems, neutron scattering
IdentifiersURN: urn:nbn:se:uu:diva-149376DOI: 10.1016/j.jallcom.2007.03.040ISI: 000256124900043OAI: oai:DiVA.org:uu-149376DiVA: diva2:405042