The average and local structure of TiVCrNbD<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si47.svg"><mml:msub><mml:mrow/><mml:mi>x</mml:mi></mml:msub></mml:math> (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg"><mml:mrow><mml:mi>x</mml:mi><mml:mo linebreak="goodbreak">=</mml:mo><mml:mn>0</mml:mn><mml:mo>,</mml:mo><mml:mn>2.2</mml:mn><mml:mo>,</mml:mo><mml:mn>8</mml:mn></mml:mrow></mml:math>) from total scattering and neutron spectroscopy

Nygård, Magnus Moe; Fjellvåg, Øystein; Sørby, Magnus H.; Sakaki, Kouji; Ikeda, Kazutaka; Armstrong, Jeff; Vajeeston, Ponniah; Sławiński, Wojciech A.; Kim, Hyun-Jeong; Machida, Akihiko; Nakamura, Yumiko; Hauback, Bjørn C.

doi:10.1016/j.actamat.2020.116496

Cited by 42 publications

(36 citation statements)

References 48 publications

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“…In addition, the new HEA investigations have been shedding light on the average and local interactions between the hosting multi-principal elements and hydrogen and on how these interactions affect the storage properties of the alloy. 30,32,33 Thus, one could envision that specific HEA composition could be designed based on their predicted properties for particular hydrogen storage applications in the future. Given the rapid insertion of computational and machine learning tools into scientific investigations, 52 which also covers the hydrogen storage field, 53 the HEA concept, with its vast possibilities, could be significantly explored effectively with the aid of these powerful tools.…”

Section: View Article Onlinementioning

confidence: 99%

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Review and outlook on high-entropy alloys for hydrogen storage

Marques

Balcerzak

Winkelmann

et al. 2021

Energy Environ. Sci.

175

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Section: View Article Onlinementioning

confidence: 99%

“…The black stars indicate the thermodynamic values for TiVCrNb taken from the PCT data reported in ref. 33. This was included for comparison, considering the central temperature for the Van't Hoff analysis of 100 1C.…”

Section: View Article Onlinementioning

confidence: 99%

Review and outlook on high-entropy alloys for hydrogen storage

Marques

Balcerzak

Winkelmann

et al. 2021

Energy Environ. Sci.

175

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“…Dashed purple lines indicate the saturation H/M loading found for AlTiVCr, AlTiVNbTa, and TiVZrNbHf ( Figure 3c) and for TiVCrNb (Ref. 56).…”

Section: For Comparison)mentioning

confidence: 94%

“…Experimental measurements vs. ML-predicted values are shown in the left column of Figure 3d (note that we also included recent thermodynamic measurements on TiVCrNb from Ref. 56…”

Section: Synthesis Of Novel Hea Hydridesmentioning

confidence: 99%

“…Third, all HEAs here are synthesized as single-phase BCC SS alloys (Figure 3a and Ref. 56) and TiVCrNb and TiVZrNbHf were shown to exhibit a BCC to FCC transition upon hydriding. 39 This is reproduced by DFT since, beyond some critical concentration typically around H/M=1, the stability of the FCC lattice is significantly increased (higher desorption enthalpy) relative to the BCC lattice.…”

Section: For Comparison)mentioning

confidence: 99%

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Data-Driven Discovery and Synthesis of High Entropy Alloy Hydrides with Targeted Thermodynamic Stability

Witman

Ek²,

Ling³

et al. 2021

Preprint

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Solid-state hydrogen storage materials that are optimized for specific use cases could be a crucial facilitator of the hydrogen economy transition. Yet the discovery of novel hydriding materials has historically been a manual process driven by chemical intuition or experimental trial-and-error. Data-driven materials' discovery paradigms provide an alternative to traditional approaches, whereby machine/statistical learning (ML) models are used to efficiently screen materials for desired properties and significantly narrow the scope of expensive/time-consuming first-principles modeling and experimental validation. Here we specifically focus on a relatively new class of hydrogen storage materials, high entropy alloy (HEA) hydrides, whose vast combinatorial composition space and local structural disorder necessitates a data-driven approach that does not rely on exact crystal structures in order to make property predictions. Our ML model quickly screens hydride stability within a large HEA space and permits down selection for laboratory validation based not only on targeted thermodynamic properties, but also secondary criteria such as alloy phase stability and density. To experimentally verify our predictions, we performed targeted synthesis and characterization of several novel hydrides that demonstrate significant destabilization (70x increase in equilibrium pressure, 20 kJ/molH<sub>2</sub> decrease in desorption enthalpy) relative to the benchmark HEA hydride, TiVZrNbHfH<sub>x</sub>. Ultimately, by providing a large composition space in which hydride thermodynamics can be continuously tuned over a wide range, this work will enable efficient materials selection for various applications, especially in areas such as metal hydride based hydrogen compressors, actuators, and heat pumps.

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Research progress and development tendency on storage mechanism of multi-principal element alloys for hydrogen/tritium storage

Chen,

Zhang,

et al. 2024

Rare Met.

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The average and local structure of TiVCrNbDx (x=0,2.2,8) from total scattering and neutron spectroscopy

Cited by 42 publications

References 48 publications

Review and outlook on high-entropy alloys for hydrogen storage

Review and outlook on high-entropy alloys for hydrogen storage

Data-Driven Discovery and Synthesis of High Entropy Alloy Hydrides with Targeted Thermodynamic Stability

Research progress and development tendency on storage mechanism of multi-principal element alloys for hydrogen/tritium storage

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