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Crystal and magnetic structures of double hexagonal close-packed iron deuteride

Saito, Hiroyuki*; Machida, Akihiko*; Iizuka, Riko*; Hattori, Takanori; Sano, Asami; Funakoshi, Kenichi*; Sato, Toyoto*; Orimo, Shinichi*; Aoki, Katsutoshi*

Neutron powder diffraction profiles were collected for iron deuteride (FeDx) while the temperature decreased from 1023 to 300 K for a pressure range of 4-6 GPa. The $$varepsilon$$' deuteride with a double hexagonal close-packed (dhcp) structure, which coexisted with other stable or metastable deutrides at each temperature and pressure condition, formed solid solutions with a composition of FeD$$_{0.68(1)}$$ at 673 K and 6.1 GPa and FeD$$_{0.74(1)}$$ at 603 K and 4.8 GPa. Upon stepwise cooling to 300 K, the D-content x increased to a stoichiometric value of 1.0 to form monodeuteride FeD$$_{1.0}$$. In the dhcp FeD$$_{1.0}$$ at 300 K and 4.2 GPa, dissolved D atoms fully occupied the octahedral interstitial sites, slightly displaced from the octahedral centers in the dhcp metal lattice, and the dhcp sequence of close-packed Fe planes contained hcp-stacking faults at 12%. Magnetic moments with 2.11 $$pm$$ 0.06 B/Fe-atom aligned ferromagnetically in parallel on the Fe planes.

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Category:Multidisciplinary Sciences

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