Journal Article

FZJ-2018-02571

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Modeling of Phase Equilibria in Ni-H: Bridging the Atomistic with the Continuum Scale

Korbmacher, D. ; von Pezold, J. ; Brinckmann, S.FZJ* ; Neugebauer, J. ; Hüter, C.FZJ* ; Spatschek, R. (Corresponding author)FZJ*

2018
MDPI Basel

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Please use a persistent id in citations: http://hdl.handle.net/2128/18256  doi:10.3390/met8040280

Abstract: n this paper, we present a model which allows bridging the atomistic description of two-phase systems to the continuum level, using Ni-H as a model system. Considering configurational entropy, an attractive hydrogen–hydrogen interaction, mechanical deformations and interfacial effects, we obtained a fully quantitative agreement in the chemical potential, without the need for any additional adjustable parameter. We find that nonlinear elastic effects are crucial for a complete understanding of constant volume phase coexistence, and predict the phase diagram with and without elastic effects

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Contributing Institute(s):

1. Werkstoffstruktur und -eigenschaften (IEK-2)

Research Program(s):

1. 111 - Efficient and Flexible Power Plants (POF3-111) (POF3-111)

Appears in the scientific report 2018

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Database coverage:
; ; ; ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; DOAJ Seal ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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