Next Article in Journal
Effect of Ball Milling Parameters on the Refinement of Tungsten Powder
Next Article in Special Issue
Ab Initio Guided Low Temperature Synthesis Strategy for Smooth Face–Centred Cubic FeMn Thin Films
Previous Article in Journal
Failure Analysis of PHILOS Plate Construct Used for Pantalar Arthrodesis Paper II—Screws and FEM Simulations
Previous Article in Special Issue
Linking Ab Initio Data on Hydrogen and Carbon in Steel to Statistical and Continuum Descriptions
Open AccessArticle

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

Figure 1

MDPI and ACS Style

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.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Search more from Scilit
 
Search
Back to TopTop