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

Machida, Akihiko; Saito, Hiroyuki; Sugimoto, Hidehiko*; Hattori, Takanori; Sano, Asami; Endo, Naruki*; Katayama, Yoshinori; Iizuka, Riko*; Sato, Toyoto*; Matsuo, Motoaki*; Orimo, Shinichi*; Aoki, Katsutoshi

Iron hydride FeH$$_x$$, is thermodynamically stable only at high hydrogen pressure of several GPa. To investigate the hydrogenation process and hydrogen state in iron hydride, it is necessary to carry out the in-situ measurement under high pressure and high temperature. In this study, we performed the in-situ neutron diffraction measurement of Fe-D system using the high pressure neutron diffractometer PLANET in the MLF, J-PARC, and determined the deuterium occupying sites and occupancies in fcc-FeD$$_x$$. We found the minor occupation of tetrahedral sites under high pressure and high temperature. We considered the mechanism of the minor occupation based on the Quantum-mechanical calculation.

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Category:Multidisciplinary Sciences

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