Modeling of Phase Equilibria in Ni-H: Bridging the Atomistic with the Continuum Scale

D Korbmacher and J von Pezold and S Brinckmann and J Neugebauer and C Huter and R Spatschek, METALS, 8, 280 (2018).

DOI: 10.3390/met8040280

In 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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