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

Abstract

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 ironmore » 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.« less

Authors:
 [1];  [1];  [2]
  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)
Publication Date:
OSTI Identifier:
21580250
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 184; Journal 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.; Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Ropka, J., Cerny, R., E-mail: Radovan.Cerny@unige.ch, and Paul-Boncour, V. Local deuterium order in apparently disordered Laves phase deuteride YFe{sub 2}D{sub 4.2}. United States: N. p., 2011. Web. doi:10.1016/j.jssc.2011.07.028.
Ropka, J., Cerny, R., E-mail: Radovan.Cerny@unige.ch, & Paul-Boncour, V. Local deuterium order in apparently disordered Laves phase deuteride YFe{sub 2}D{sub 4.2}. United States. doi:10.1016/j.jssc.2011.07.028.
Ropka, J., Cerny, R., E-mail: Radovan.Cerny@unige.ch, and Paul-Boncour, V. Thu . "Local deuterium order in apparently disordered Laves phase deuteride YFe{sub 2}D{sub 4.2}". United States. doi:10.1016/j.jssc.2011.07.028.
@article{osti_21580250,
title = {Local deuterium order in apparently disordered Laves phase deuteride YFe{sub 2}D{sub 4.2}},
author = {Ropka, J. and Cerny, R., E-mail: Radovan.Cerny@unige.ch and Paul-Boncour, V.},
abstractNote = {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.},
doi = {10.1016/j.jssc.2011.07.028},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = 9,
volume = 184,
place = {United States},
year = {2011},
month = {9}
}