Local deuterium order in apparently disordered Laves phase deuteride YFe{sub 2}D{sub 4.2}

Journal Article · Thu Sep 15 00:00:00 EDT 2011 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2011.07.028· OSTI ID:21580250

Ropka, J ^[1]; Cerny, R ^[1]; Paul-Boncour, V ^[2]

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1. Laboratory of Crystallography, University of Geneva, Quai E.-Ansermet 24, CH-1211 Geneva (Switzerland)
2. CMTR, ICMPE, CNRS, 2 rue H. Dunant, 94320 Thiais Cedex (France)

Deuterium short-range order in cubic Laves phase deuteride YFe{sub 2}D{sub 4.2} was studied by neutron (ToF) powder diffraction experiments and Pair Distribution Function (PDF) analysis between 290 and 400 K. The minimal allowed D-D distance of 2.1 A in a metal deuteride (Switendick rule) has been experimentally proved in the HT-disordered phase YFe{sub 2}D{sub 4.2}. It has been found that the distribution of deuterium atoms around the iron is not random, and cannot be explained only by applying the Switendick rule. The first coordination sphere of iron atoms in the high temperature (HT)-disordered phase resembles between 350 and 400 K the coordination observed in the low temperature (LT)-ordered phase. Reversed Monte Carlo modeling of the Pair Distribution Function of the HT-disordered phase prefers the coordination FeD{sub 5} and FeD{sub 4} in agreement with the LT-ordered phase. - Graphical abstract: Deuterium short-range order in cubic Laves phase deuteride YFe{sub 2}D{sub 4.2} was studied by ToF neutron powder diffraction experiments and Pair Distribution Function analysis between 290 and 400 K. It has been found that the distribution of deuterium atoms around the iron is not random, and cannot be explained only by applying the Switendick rule. The first coordination sphere of iron atoms in the HT-disordered phase resembles that of the LT-ordered phase. Highlights: > Switendick rule has been experimentally proved in YFe{sub 2}D{sub 4.2}. > The distribution of deuterium in YFe{sub 2}D{sub 4.2} cannot be explained only by Switendick rule. > The first coordination sphere of iron in the disordered phase resembles the ordered one.

• OSTI ID: 21580250
• Journal Information: Journal of Solid State Chemistry, Vol. 184, Issue 9; Other Information: DOI: 10.1016/j.jssc.2011.07.028; PII: S0022-4596(11)00407-5; Copyright (c) 2011 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DEUTERIDES
DEUTERIUM
DISTRIBUTION
DISTRIBUTION FUNCTIONS
HYDRIDES
IRON
LAVES PHASES
MONTE CARLO METHOD
NEUTRON DIFFRACTION
NEUTRONS
SIMULATION
SPHERES
TEMPERATURE RANGE 0065-0273 K
TEMPERATURE RANGE 0400-1000 K
BARYONS
CALCULATION METHODS
COHERENT SCATTERING
DEUTERIUM COMPOUNDS
DIFFRACTION
ELEMENTARY PARTICLES
ELEMENTS
FERMIONS
FUNCTIONS
HADRONS
HYDROGEN COMPOUNDS
HYDROGEN ISOTOPES
ISOTOPES
LIGHT NUCLEI
METALS
NUCLEI
NUCLEONS
ODD-ODD NUCLEI
SCATTERING
STABLE ISOTOPES
TEMPERATURE RANGE
TRANSITION ELEMENTS