The effect of 10 at.% Al addition on the hydrogen storage properties of the Ti0.33V0.33Nb0.33 multi-principal element alloy

Pineda-Romero, Nayely; Witman, Matthew; Stavila, Vitalie; Zlotea, Claudia

doi:10.1016/j.intermet.2022.107590

Cited by 28 publications

(53 citation statements)

References 29 publications

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“…The Mg 0.10 Ti 0.30 V 0.25 Zr 0.10 Nb 0.25 and Al 0.10 Ti 0.30 V 0.25 Zr 0.10 Nb 0.25 alloys occurred as bcc single phases with a maximum capacity of 1.7 H/M (2.7 wt.%) [15] and 1.6 H/M (2.6 wt.%), respectively [16]. Furthermore, in our previous investigations, we demonstrated that the addition of 10 at.% of Al into the ternary bcc TiVNb alloy decreased the storage capacity from 2.0 H/M (3.2 wt.% for TiVNb) to 1.59 H/M (2.6 wt.% for Al 0.10 (TiVNb) 0.90 ) [17]. Despite the observed decrease in capacity, other aspects of performance were positively affected by the presence of Al.…”

Section: Introductionmentioning

confidence: 69%

“…For this purpose, laboratory and large-scale experimental facilities were combined to clarify the effect of the amount of Al introduced into TiVNb. Well-known laboratory techniques, as well as ex situ and in situ synchrotron X-ray powder diffraction, were carried out and the results compared to our previous results for ternary TiVNb and quaternary Al 0.10 (TiVNb) 0.90 alloys [17]. The thermodynamic experimental results obtained were compared with data-driven predictions facilitated by a previously published machine/statistical learning (ML) model [17].…”

Section: Introductionmentioning

confidence: 99%

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Uncovering the Effect of Al Addition on the Hydrogen Storage Properties of the Ternary TiVNb Alloy

Pineda-Romero

Zlotea

2022

Materials

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The effect of Al addition on the structure, microstructure and hydrogen storage properties of the ternary TiVNb alloy was investigated from small amounts to equimolar composition. Alx(TiVNb)1−x (x = 0.05, 0.175 and 0.25) alloys are bcc single-phase materials with decreasing lattice parameters with increasing Al content. Al addition progressively decreases the hydrogen storage capacity but also destabilizes fcc dihydride formation for alloys with x ≤ 0.10. Among the different compositions, the most promising alloy was found to be that with x = 0.05 Al content that exhibited high initial storage capacity (2.96 wt.%), a less stable hydride (ΔH = −52 kJ/mol H2 and ΔS = −141 J/K∙mol H2), better desorption properties (desorption onset temperature around 100 °C) and enhanced reversible capacity during cycling (2.83 wt.%) compared to the ternary TiVNb. In situ and ex situ synchrotron X-ray powder diffraction, together with thermal desorption experiments, showed improved desorption properties with Al addition, together with a two-step reaction with hydrogen. These findings highlight the use of small quantities of lightweight Al in refractory multi-principal element alloys as a promising approach for enhancing the solid-state hydrogen storage performance of bcc-type alloys.

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Section: Introductionmentioning

confidence: 69%

Section: Introductionmentioning

confidence: 99%

Uncovering the Effect of Al Addition on the Hydrogen Storage Properties of the Ternary TiVNb Alloy

Pineda-Romero

Zlotea

2022

Materials

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“…24 Machine learning. Our models are trained on the thermodynamic data contained in v0.0.4 of the ML-HydPARK database, 38 which includes recent literature data on high entropy alloy hydrides 24,28,30,33,35,39 and metal hydrides for compression. 15,50 The Magpie strategy, as implemented in Matminer, 51 was employed for materials featurization.…”

Section: Density Functional Theory Calculationsmentioning

confidence: 99%

“…28 The combinatorial explosion of compositional design space in equimolar HEAs alone is simply too large for brute-force experimental search 29 or modeling with compute-intensive methods like density functional theory (DFT). While experimental validation of ML-predicted hydride thermodynamics has indeed been demonstrated, 24,30 and the space of experimentally investigated HEA hydrides is ever growing, [31][32][33][34][35][36][37] only a small fraction of possible compositional space has been explored. Furthermore, a perspective on the possible upper bounds of HEA hydride performance remains obtuse.…”

Section: Introductionmentioning

confidence: 99%

“…v0.0.4 of the ML-HydPARK training database 38 was augmented to contain additional HEA hydride thermodynamic properties from literature studies when the necessary pressure-compositiontemperature (PCT) measurements were performed to extract the enthalpy and entropy of hydrogen desorption (∆H and ∆S) and saturation capacity (H/M). 24,28,30,33,35,39 Thermodynamic properties from metal hydrides investigated for hydrogen compression were also added to the training data. 15 We then expanded the scope of these models over our previous work by predicting new properties like H/M.…”

Section: Introductionmentioning

confidence: 99%

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Towards Pareto optimal high entropy hydrides via data-driven materials discovery

Witman

Ling

Wadge

et al. 2022

Preprint

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The ability to rapidly screen material performance in the vast space of compositionally complex (high entropy) alloys is of critical importance to efficiently identify optimal hydride candidates for various use cases. Given the prohibitive complexity of first principles simulations and large-scale sampling required to rigorously predict hydrogen equilibrium in these systems, we turn to compositional machine learning models as the most feasible approach to screen on the order of 10,000s of candidate equimolar alloys. We critically show that machine learning models can predict hydride thermodynamics and capacities with reasonable accuracy and that explainability analyses capture the competing trade-offs that arise from feature interdependence. We can therefore elucidate the multi-dimensional Pareto optimal set of materials (i.e., where two or more competing objective properties can't be simultaneously improved) and provide rapid and efficient down-selection of the highest priority candidates for more time-consuming density functional theory investigations and experimental validation. Selected target materials were experimentally synthesized, characterized, and tested amongst an international collaboration group to validate the proposed novel hydrides. Additional top-predicted candidates are suggested to the community for future synthesis efforts, and we conclude with an outlook on improving the current approach for the next generation of computational HEA hydride discovery efforts.

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Design, Synthesis, and Characterization of Al‐Containing Multicomponent Alloys for Hydrogen Storage and Compression

Marques,

Zepon,

Petersen

et al. 2024

Advanced Energy Materials

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In this paper, compositions within the TiZrAlCrMn, TiZrAlCrFe, and TiZrAlMnFe alloy systems that form the C14 Laves phase are investigated. The design, synthesis, structural, and hydrogen storage characterizations for an equiatomic and a non‐equiatomic composition for each alloy system are presented. Additionally, the further development of a thermodynamic method for the calculation of pressure‐composition‐isotherms (PCIs) is presented of C14 Laves phase alloys that absorb hydrogen by solid solution. Overall, the results shown in this paper indicate that Al‐containing multicomponent alloys can present promising hydrogen storage performance under high pressures. Nonetheless, high concentrations of aluminum in highly concentrated (equiatomic) alloys can have a negative impact on the hydrogenation properties. The Ti0.29Zr0.05Al0.05Cr0.26Mn0.35 composition showed promising hydrogenation/dehydrogenation properties. The gravimetric capacity of this alloy is ≈1.76 wt.% H2 and the PCIs measured indicate that this material has potential for high‐pressure hydrogen storage and compression applications. The use of the presented thermodynamic model for the design of multicomponent alloys is suggested.

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The effect of 10 at.% Al addition on the hydrogen storage properties of the Ti0.33V0.33Nb0.33 multi-principal element alloy

Cited by 28 publications

References 29 publications

Uncovering the Effect of Al Addition on the Hydrogen Storage Properties of the Ternary TiVNb Alloy

Uncovering the Effect of Al Addition on the Hydrogen Storage Properties of the Ternary TiVNb Alloy

Towards Pareto optimal high entropy hydrides via data-driven materials discovery

Design, Synthesis, and Characterization of Al‐Containing Multicomponent Alloys for Hydrogen Storage and Compression

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