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

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Korbmacher,  Dominique
Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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von Pezold,  Johann
Microstructure, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Brinckmann,  Steffen
Nanotribology, Structure and Nano-/ Micromechanics of Materials, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Neugebauer,  Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Citation

Korbmacher, D., von Pezold, J., Brinckmann, S., Neugebauer, J., Hüter, C., & Spatschek, R. P. (2018). Modeling of phase equilibria in Ni–H: Bridging the atomistic with the continuum scale. Metals, 8(4): 280. doi:10.3390/met8040280.


Cite as: http://hdl.handle.net/21.11116/0000-0001-E6D1-F
Abstract
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.