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Metals 2018, 8(4), 280;

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

Max-Planck-Institut für Eisenforschung GmbH, D-40237 Düsseldorf, Germany
Institute for Energy and Climate Research, Forschungszentrum Jülich GmbH, D-52428 Jülich, Germany
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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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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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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