%0 Journal Article
%A Korbmacher, Dominique
%A von Pezold, Johann
%A Brinckmann, Steffen
%A Neugebauer, Jörg
%A Hüter, Claas
%A Spatschek, Robert
%T Modeling of Phase Equilibria in Ni-H: Bridging the Atomistic with the Continuum Scale
%J Metals
%V 8
%N 4
%@ 2075-4701
%C Basel
%I MDPI
%M FZJ-2018-02571
%P 280
%D 2018
%X 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
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000434882800083
%R 10.3390/met8040280
%U https://juser.fz-juelich.de/record/845293