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Report No.

Site occupation state of deuterium atoms in fcc Fe

Aoki, Katsutoshi*; Machida, Akihiko; Saito, Hiroyuki; Hattori, Takanori   ; Sano, Asami   

The deuterization process of fcc Fe to form solid-solution fcc FeD$$_x$$ was investigated by in situ neutron diffraction measurements at high temperature and high pressure. In a completely deuterized specimen at 988 K and 6.3 GPa, deuterium atoms occupy the 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 $AA$^3$$ per deuterium atom. The minor occupation of tetrahedral site is likely driven by the intersite movement of deuterium atoms along the $$langle 111 rangle$$ direction in the fcc metal lattice. These results provide implications for the light elements in the Earth's core and the mechanism of hydrogen embrittlement of ferrous metals.



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