Rational design of Nb-based alloys for hydrogen separation: A first principles study | Zendy

Byungki Ryu | Zendy; Hyeon Cheol Park | Zendy; Eunseog Cho | Zendy; Kwanghee Kim | Zendy; JaeHo Lee | Zendy; Meilin Liu | Zendy

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Rational design of Nb-based alloys for hydrogen separation: A first principles study

Author(s) -

Byungki Ryu,

Hyeon Cheol Park,

Eunseog Cho,

Kwanghee Kim,

JaeHo Lee,

Meilin Liu

Publication year - 2013

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4790627

Subject(s) - solubility , hydrogen , materials science , hydrogen embrittlement , embrittlement , metal , permeation , metallurgy , thermodynamics , chemical engineering , membrane , chemistry , corrosion , organic chemistry , biochemistry , physics , engineering

We have investigated the effect of alloying metal elements on hydrogen solubility and mechanical integrity of Nb-based alloys, Nb15M1 (where M = Ca–Zn, Ge), using first principles-based calculations. In general, the chemical interaction between the interstitial H and metal is weakened as the alloying element is changed from an early to a late transition metal, leading to lower H solubility and higher resistance to H embrittlement. This effect becomes more pronounced when a smaller alloying element is used due to stronger elastic interaction between interstitial H and metal atoms. These finding may provide scientific basis for rational design of Nb-based hydrogen separation membranes with tailored H solubility to effectively suppress H embrittlement while maintaining excellent hydrogen permeation rate

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