Site occupancy of interstitial deuterium atoms in face-centred cubic iron

Akihiko Machida (), Hiroyuki Saitoh, Hidehiko Sugimoto, Takanori Hattori, Asami Sano-Furukawa, Naruki Endo, Yoshinori Katayama, Riko Iizuka, Toyoto Sato, Motoaki Matsuo, Shin-ichi Orimo and Katsutoshi Aoki
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Akihiko Machida: Quantum Beam Science Center, Japan Atomic Energy Agency
Hiroyuki Saitoh: Quantum Beam Science Center, Japan Atomic Energy Agency
Hidehiko Sugimoto: Chuo University
Takanori Hattori: Quantum Beam Science Center, Japan Atomic Energy Agency
Asami Sano-Furukawa: Quantum Beam Science Center, Japan Atomic Energy Agency
Naruki Endo: Quantum Beam Science Center, Japan Atomic Energy Agency
Yoshinori Katayama: Quantum Beam Science Center, Japan Atomic Energy Agency
Riko Iizuka: Geodynamics Research Center, Ehime University
Toyoto Sato: Institute for Materials Research, Tohoku University
Motoaki Matsuo: Institute for Materials Research, Tohoku University
Shin-ichi Orimo: Institute for Materials Research, Tohoku University
Katsutoshi Aoki: Institute for Materials Research, Tohoku University

Nature Communications, 2014, vol. 5, issue 1, 1-6

Abstract: Abstract 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 FeDx 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.

Date: 2014
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DOI: 10.1038/ncomms6063

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