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.
CITATION STYLE
Korbmacher, D., Von Pezold, J., Brinckmann, S., Neugebauer, J., Hüter, C., & Spatschek, R. (2018). Modeling of phase equilibria in Ni-H: Bridging the atomistic with the continuum scale. Metals, 8(4). https://doi.org/10.3390/met8040280
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