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 language | English |
|---|---|
| Pages (from-to) | 9-16 |
| Number of pages | 8 |
| Journal | Journal of Alloys and Compounds |
| Volume | 376 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - Aug 11 2004 |
| Externally published | Yes |
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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 journal › Article
}
TY - JOUR
T1 - Structural analysis for crystalline and amorphous RFe2D x (R
T2 - Ho, Tb) by X-ray/neutron diffraction and reverse Monte Carlo modeling
AU - Itoh, Keiji
AU - Miyajima, Yoshinobu
AU - Aoki, Kiyoshi
AU - Fukunaga, Toshiharu
PY - 2004/8/11
Y1 - 2004/8/11
N2 - 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.
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.
KW - Amorphization
KW - Metals
KW - Neutron diffraction
KW - X-ray diffraction
UR - http://www.scopus.com/inward/record.url?scp=3042754183&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=3042754183&partnerID=8YFLogxK
U2 - 10.1016/j.jallcom.2003.12.033
DO - 10.1016/j.jallcom.2003.12.033
M3 - Article
AN - SCOPUS:3042754183
VL - 376
SP - 9
EP - 16
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
SN - 0925-8388
IS - 1-2
ER -