Modeling of phase equilibria in Ni-H: Bridging the atomistic with the continuum scale

Korbmacher, D. and Von Pezold, J. and Brinckmann, S. and Neugebauer, J. and Hüter, C. and Spatschek, R.

Volume: 8 Pages:
DOI: 10.3390/met8040280
Published: 2018

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. © 2018 by the authors. Licensee MDPI, Basel, Switzerland.

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