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Metals 2018, 8(4), 280; https://doi.org/10.3390/met8040280

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

1
Max-Planck-Institut für Eisenforschung GmbH, D-40237 Düsseldorf, Germany
2
Institute for Energy and Climate Research, Forschungszentrum Jülich GmbH, D-52428 Jülich, Germany
3
Jülich Aachen Research Alliance (JARA), RWTH Aachen University, D-52056 Aachen, Germany
*
Author to whom correspondence should be addressed.
Received: 29 March 2018 / Revised: 13 April 2018 / Accepted: 16 April 2018 / Published: 18 April 2018
(This article belongs to the Special Issue First-Principles Approaches to Metals, Alloys, and Metallic Compounds)
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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. View Full-Text
Keywords: phase equilibrium; Monte Carlo modeling; thermodynamics; elasticity phase equilibrium; Monte Carlo modeling; thermodynamics; elasticity
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Korbmacher, D.; Von Pezold, J.; Brinckmann, S.; Neugebauer, J.; Hüter, C.; Spatschek, R. Modeling of Phase Equilibria in Ni-H: Bridging the Atomistic with the Continuum Scale. Metals 2018, 8, 280.

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