Structural analysis for crystalline and amorphous RFe2D x (R: Ho, Tb) by X-ray/neutron diffraction and reverse Monte Carlo modeling

Keiji Itoh, Yoshinobu Miyajima, Kiyoshi Aoki, Toshiharu Fukunaga

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Atomic structures of crystalline (c-)HoFe2D3.6 and amorphous (a-)HoFe2D3.0 prepared by deuterium absorption of the C15 Laves phase compound HoFe2 were studied by X-ray and neutron diffraction techniques and these were compared with previous results for c- and a-TbFe2Dx. The structural parameters such as an interatomic distance and a coordination number are qualitatively in agreement with those for c- and a-TbFe2Dx. Namely, a marked difference was observed in the arrangement of metal atoms in a-HoFe 2D3.0 compared to that in c-HoFe2D 3.6 from interatomic distances and coordination numbers and there are clusters of Fe and Ho atoms in a-HoFe2Dx. RDF(r)s observed by the neutron diffraction indicated that the D atoms occupy tetrahedral sites consisting of 2Ho+2Fe in c-HoFe2D3.6, while the D atoms occupy selectively tetrahedral sites consisting mainly of Ho atoms in a-HoFe2D3.0 because of strong affinity between D and Ho atoms. The reverse Monte Carlo (RMC) modeling method was employed to visualize a three-dimensional atomic arrangement by using combined X-ray and neuron diffraction data of RFe2Dx (R: Ho, Tb). Chemical fluctuation was visually observed in the RMC configurations. Moreover, it was found that about 40% of the D atoms occupy sites consisting of 4R.

Original languageEnglish
Pages (from-to)9-16
Number of pages8
JournalJournal of Alloys and Compounds
Volume376
Issue number1-2
DOIs
Publication statusPublished - Aug 11 2004
Externally publishedYes

Fingerprint

Neutron diffraction
Structural analysis
Crystalline materials
X ray diffraction
Atoms
Crystal atomic structure
Deuterium
Neurons
Diffraction
Metals
X rays

Keywords

  • Amorphization
  • Metals
  • Neutron diffraction
  • X-ray diffraction

ASJC Scopus subject areas

  • Metals and Alloys

Cite this

Structural analysis for crystalline and amorphous RFe2D x (R : Ho, Tb) by X-ray/neutron diffraction and reverse Monte Carlo modeling. / Itoh, Keiji; Miyajima, Yoshinobu; Aoki, Kiyoshi; Fukunaga, Toshiharu.

In: Journal of Alloys and Compounds, Vol. 376, No. 1-2, 11.08.2004, p. 9-16.

Research output: Contribution to journalArticle

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AB - Atomic structures of crystalline (c-)HoFe2D3.6 and amorphous (a-)HoFe2D3.0 prepared by deuterium absorption of the C15 Laves phase compound HoFe2 were studied by X-ray and neutron diffraction techniques and these were compared with previous results for c- and a-TbFe2Dx. The structural parameters such as an interatomic distance and a coordination number are qualitatively in agreement with those for c- and a-TbFe2Dx. Namely, a marked difference was observed in the arrangement of metal atoms in a-HoFe 2D3.0 compared to that in c-HoFe2D 3.6 from interatomic distances and coordination numbers and there are clusters of Fe and Ho atoms in a-HoFe2Dx. RDF(r)s observed by the neutron diffraction indicated that the D atoms occupy tetrahedral sites consisting of 2Ho+2Fe in c-HoFe2D3.6, while the D atoms occupy selectively tetrahedral sites consisting mainly of Ho atoms in a-HoFe2D3.0 because of strong affinity between D and Ho atoms. The reverse Monte Carlo (RMC) modeling method was employed to visualize a three-dimensional atomic arrangement by using combined X-ray and neuron diffraction data of RFe2Dx (R: Ho, Tb). Chemical fluctuation was visually observed in the RMC configurations. Moreover, it was found that about 40% of the D atoms occupy sites consisting of 4R.

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