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Synthesis and formation process of Al2CuHx: A new class of interstitial aluminum-based alloy hydride

Author(s): Hiroyuki Saitoh | Shigeyuki Takagi | Naruki Endo | Akihiko Machida | Katsutoshi Aoki | Shin-ichi Orimo | Yoshinori Katayama

Journal: APL Materials
ISSN 2166-532X

Volume: 1;
Issue: 3;
Start page: 032113;
Date: 2013;
Original page

Aluminum-based alloy hydride Al2CuHx (x ∼ 1) is synthesized by hydrogenating Al2Cu alloy using high-temperature and high-pressure hydrogen atmosphere. Al8Cu square antiprisms in Al2Cu twist around the c axis of a tetragonal unit cell by hydrogenation. The twist enlarges the interstitial spaces for accommodating hydrogen atoms which align linearly parallel to the c axis in Al2CuHx. Thermodynamic stability of Al2CuHx results from the balance of stabilization by H 1s and Al 3sp hybridization and destabilization owing to the Fermi-level lifting upon hydrogenation. The crystal and electronic structures of Al2CuHx illustrate the formation of an interstitial hydride of aluminum-based alloy.
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