Advanced Study Group Ab Initio Based Modelling (ABM)
Modeling of phase equilibria in Ni-H: Bridging the atomistic with the continuum scale
D. Korbmacher, J. von Pezold, S. Brinckmann, J. Neugebauer, C. Hüter, R. Spatschek.
Metals, MDPI, Basel, Switzerland, 8, 280, (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.