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Optimizing Mg-Pd-Ni Ternary Alloys for Hydrogen Storage: A Molecular Dynamics Study of Mechanical Durability

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Abstract:

Hydrogen represents a promising clean energy carrier with exceptional gravimetric energy density (120 MJ/kg) [1]. Metal hydrides offer superior hydrogen storage through chemical absorption at interstitial sites, enabling performance optimization via alloy composition [2,3]. However, Mg-based hydrides, despite their high capacity, exhibit limitations including strong Mg-H bonding and sluggish kinetics, necessitating elevated dehydrogenation temperatures (600-700 K) [4,5]. Molecular dynamics (MD) simulations provide detailed atomistic insights into mechanical behavior under hydrogenation conditions [6]. This investigation employs MD to elucidate the effects of hydrogenation on the mechanical properties of Mg-Pd-Ni ternary alloys, aiming to identify compositions with enhanced structural durability for practical hydrogen storage applications.

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Periodical:

Materials Science Forum (Volume 1171)

Pages:

51-56

DOI:

https://doi.org/10.4028/p-r3S7Ja

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Online since:

December 2025

Authors:

Ming Yang Han, Helmut Takahiro Uchida*, Makoto Ryo Harada

Keywords:

Alloy, Hydrogen, Mechanical Durability, Molecular Dynamics

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© 2025 Trans Tech Publications Ltd. All Rights Reserved

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