Evaluation of terminal composition of palladium-silver hydrides in plateau region by electronic structure calculations

Masanori Hara*, Hiroto Fujinami, Satoshi Akamaru, Norio Nunomura, Kuniaki Watanabe, Katsuhiko Nishimura, Masao Matsuyama

*この論文の責任著者

研究成果: ジャーナルへの寄稿学術論文査読

4 被引用数 (Scopus)

抄録

The electronic structures of palladium, palladium-silver alloys (Pd-Ag) and their hydrides were calculated to evaluate the terminal composition in the plateau region in the pressure-composition isotherm. The electronic structures were calculated by the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA), MACHIKANEYAMA 2002 developed by Akai. The Fermi level of palladium at various hydrogen contents moved to the edge of the d-band with increasing the hydrogen content and the Fermi level of PdH0.6 reached the edge of the d-band. This hydrogen composition, [H]/[Pd] = 0.6, agreed well with the terminal composition in the plateau region. The Fermi level of Pd-Ag was similarly lifted up to the edge of the d-band with increasing the hydrogen content. The terminal compositions in isotherms of Pd-Ag alloys were estimated from the Fermi level position and the density of states at the Fermi level. The estimated compositions agreed with those experimentally obtained. Therefore, the terminal composition in the plateau region in the pressure-composition isotherms of Pd-Ag alloys could be evaluated by using with the KKR-CPA method.

本文言語英語
ページ(範囲)S202-S206
ジャーナルJournal of Alloys and Compounds
580
SUPPL1
DOI
出版ステータス出版済み - 2013

ASJC Scopus 主題領域

  • 材料力学
  • 機械工学
  • 金属および合金
  • 材料化学

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