Modeling of amorphous phase formation and its thermodynamic behaviour in Ce Mg H, Ce Ni H and Mg Ni H

As a hydrogen storage material, Re-Mg (Re = Rear Earth metal) alloys hold great promises for sustainable hydrogen energy development. In this work, we aim to explore the reaction route and thermodynamic conditions for Ce/Mg-based alloys with good hydriding property. Using the extended Miedema model,...

Full description

Saved in:
Bibliographic Details
Published in:Intermetallics 2019-02, Vol.105, p.79-91
Main Authors: Liu, Zhuocheng, Ruan, Fei, Li, Yiming, Zhai, Tingting, Zhao, Ming, Zhang, Jieyu
Format: Article
Language:English
Subjects:
Alloy development
Binary systems
Computer simulation
Enthalpy
Hydrogen
Hydrogen bonding
Hydrogen storage materials
Hydrogen-based energy
Magnesium base alloys
Metal hydrides
Nickel
Solid solutions
Sustainable development
Ternary systems
Thermodynamic properties
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:As a hydrogen storage material, Re-Mg (Re = Rear Earth metal) alloys hold great promises for sustainable hydrogen energy development. In this work, we aim to explore the reaction route and thermodynamic conditions for Ce/Mg-based alloys with good hydriding property. Using the extended Miedema model, the formation enthalpies of Ce-H, Mg-H and Ni-H single metal hydrides were calculated. Based on the potential of hydrogen and metal, the enthalpy of elastic contribution between metal and hydrogen was considered to yield a more rational estimation of the formation enthalpy. Similar method was adopted to estimate the solid-solution enthalpies and amorphous formation enthalpies of Ce-Mg-H, Ce-Ni-H and Mg-Ni-H hydrides, on which the maximum hydrogen bonding capacities of these three hydrides were induced. These thermodynamic enthalpies of binary and ternary systems obtained in this study exhibit good consistency with the relevant experimental data reported in peer studies. In addition, the effect of varying the concentrations of Ce, Mg and Ni on the enthalpy of hydride formation was simulated. The amorphous forming composition ranges (AFCR) Ce-Mg-H, Ce-Ni-H and Mg-Ni-H hydrides were established and sub-divided into the spontaneous, easy and the hard forming zones. The result of this study may serve as a useful reference for the research and fabrication of the corresponding hydrides.
ISSN:0966-9795
1879-0216
DOI:10.1016/j.intermet.2018.10.026