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

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.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-E6D1-F Version Permalink: http://hdl.handle.net/21.11116/0000-0001-E6D3-D
Genre: Journal Article

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 Creators:
Korbmacher, Dominique1, Author              
von Pezold, Johann2, Author              
Brinckmann, Steffen3, Author              
Neugebauer, Jörg4, Author              
Hüter, Claas5, 6, Author              
Spatschek, Robert Philipp5, 7, Author              
Affiliations:
1Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
2Microstructure, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863344              
3Nanotribology, Structure and Nano-/ Micromechanics of Materials, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863402              
4Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
5Institute for Energy and Climate Research, Forschungszentrum Jülich GmbH, Jülich, Germany, ou_persistent22              
6Jülich-Aachen Research Alliance (JARA Energy), RWTH Aachen University, 52056 Aachen, Germany, persistent22              
7Jülich-Aachen Research Alliance (JARA Energy), RWTH Aachen University, 52056 Aachen, Germany, ou_persistent22              

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

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Language(s): eng - English
 Dates: 2018-04-18
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.3390/met8040280
BibTex Citekey: Korbmacher2018
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Title: Metals
Source Genre: Journal
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Publ. Info: Basel : MDPI AG
Pages: - Volume / Issue: 8 (4) Sequence Number: 280 Start / End Page: - Identifier: Other: 2075-4701
CoNE: /journals/resource/metals