TY  - JOUR
AU  - Korbmacher, Dominique
AU  - von Pezold, Johann
AU  - Brinckmann, Steffen
AU  - Neugebauer, Jörg
AU  - Hüter, Claas
AU  - Spatschek, Robert
TI  - Modeling of Phase Equilibria in Ni-H: Bridging the Atomistic with the Continuum Scale
JO  - Metals
VL  - 8
IS  - 4
SN  - 2075-4701
CY  - Basel
PB  - MDPI
M1  - FZJ-2018-02571
SP  - 280
PY  - 2018
AB  - 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
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000434882800083
DO  - DOI:10.3390/met8040280
UR  - https://juser.fz-juelich.de/record/845293
ER  -