Multiscale modeling of metal-hydride interphases—quantification of decoupled chemo-mechanical energies

Abstract The quantification of interphase properties between metals and their corresponding hydrides is crucial for modeling the thermodynamics and kinetics of the hydrogenation processes in solid-state hydrogen storage materials. In particular, interphase boundary energies assume a pivotal role in...

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Bibliographic Details
Main Authors: Ebert Alvares, Kai Sellschopp, Bo Wang, ShinYoung Kang, Thomas Klassen, Brandon C. Wood, Tae Wook Heo, Paul Jerabek, Claudio Pistidda
Format: Article
Language:English
Published: Nature Portfolio 2024-10-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-024-01424-1
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