TY - JOUR
T1 - Site occupancy of interstitial deuterium atoms in face-centred cubic iron
AU - Machida, Akihiko
AU - Saitoh, Hiroyuki
AU - Sugimoto, Hidehiko
AU - Hattori, Takanori
AU - Sano-Furukawa, Asami
AU - Endo, Naruki
AU - Katayama, Yoshinori
AU - Iizuka, Riko
AU - Sato, Toyoto
AU - Matsuo, Motoaki
AU - Orimo, Shin Ichi
AU - Aoki, Katsutoshi
N1 - Funding Information:
We thank T.D. Humphries, O. Yamamuro and T. Yagi for valuable discussions and comments on the manuscript. Neutron diffraction experiments were performed under proposal no. 2013I0011 in J-PARC. This work was supported by the Grants-in-aid for Scientific Research, Grant numbers 24241032 and 25220911 of Japan Society for the Promotion of Science.
Publisher Copyright:
© 2014 Macmillan Publishers Limited. All rights reserved.
PY - 2014
Y1 - 2014
N2 - Hydrogen composition and occupation state provide basic information for understanding various properties of the metal-hydrogen system, ranging from microscopic properties such as hydrogen diffusion to macroscopic properties such as phase stability. Here the deuterization process of face-centred cubic Fe to form solid-solution face-centred cubic FeD x is investigated using in situ neutron diffraction at high temperature and pressure. In a completely deuterized specimen at 988 K and 6.3 GPa, deuterium atoms occupy octahedral and tetrahedral interstitial sites with an occupancy of 0.532(9) and 0.056(5), respectively, giving a deuterium composition x of 0.64(1). During deuterization, the metal lattice expands approximately linearly with deuterium composition at a rate of 2.21 Å3 per deuterium atom. The minor occupation of the tetrahedral site is thermally driven by the intersite movement of deuterium atoms along the 111 direction in the face-centred cubic metal lattice.
AB - Hydrogen composition and occupation state provide basic information for understanding various properties of the metal-hydrogen system, ranging from microscopic properties such as hydrogen diffusion to macroscopic properties such as phase stability. Here the deuterization process of face-centred cubic Fe to form solid-solution face-centred cubic FeD x is investigated using in situ neutron diffraction at high temperature and pressure. In a completely deuterized specimen at 988 K and 6.3 GPa, deuterium atoms occupy octahedral and tetrahedral interstitial sites with an occupancy of 0.532(9) and 0.056(5), respectively, giving a deuterium composition x of 0.64(1). During deuterization, the metal lattice expands approximately linearly with deuterium composition at a rate of 2.21 Å3 per deuterium atom. The minor occupation of the tetrahedral site is thermally driven by the intersite movement of deuterium atoms along the 111 direction in the face-centred cubic metal lattice.
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U2 - 10.1038/ncomms6063
DO - 10.1038/ncomms6063
M3 - Article
AN - SCOPUS:84921265209
VL - 5
JO - Nature Communications
JF - Nature Communications
SN - 2041-1723
M1 - 5063
ER -