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Meeting

2027 TMS Annual Meeting & Exhibition

Symposium

Computational Discovery and Design of Materials

Presentation Title

Predicting plateau slope in metal hydrides from first-principles: hydrogen energy and charge distributions in TiMn₂-based alloys

Author(s)

Jae Hur, Ryun-Ho Kwak, Seo-Hui Park, Tae-Wook Na, Hyung-Ki Park, Won-Seok Ko

On-Site Speaker (Planned)

Jae Hur

Abstract Scope

Plateau slope of the pressure-composition-temperature (PCT) curve critically determines the effective hydrogen storage capacity of metal hydrides, yet no first-principles methodology exists for its prediction. Here, the standard deviations of hydrogen solution energies (σ_E) and hydrogen Bader charges (σ_q), evaluated from the fully hydrogenated state, are established as descriptors for plateau slope in TiMn₂-based C14 Laves phase hydrides. The site-specific solution energies are obtained by sequentially removing individual hydrogen atoms from chemically disordered supercells; under para-equilibrium conditions, the heterogeneous sites release hydrogen sequentially, producing a sloped plateau through the van't Hoff relation. Validation against literature data for Ti_0.94Zr_0.06(Mn,X)₂ quaternary alloys (X = Mn, Ni, Co, Al, Cr, V) and new PCT measurements of off-stoichiometric Ti-Mn binary alloys confirms that wider distributions yield steeper plateaus. The charge descriptor matches the energy trends without additional calculations, providing an efficient screening tool for hydrogen storage alloy design.

Proceedings Inclusion?

Planned:

Keywords

Computational Materials Science & Engineering, Energy Conversion and Storage, Modeling and Simulation

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