New insight into the intrinsic instability of fcc ZrH<sub>2</sub> by energy-resolved local bonding analysis

Wang, Xin; Qiu, Ruizhi; Xian, Yajiang; Zhang, Yuting; Liu, Peng-Chuang; Zhang, Pengcheng

doi:10.1039/c5ra27103g

Cited by 5 publications

(3 citation statements)

References 31 publications

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“…In the case of Ti, Zr and Hf, a tetragonal distortion of the FCC lattice (with c/a < 1) is observed for H concentrations above the critical values but with H/M < 213. Wang et al 21. investigated the instability of the FCC ZrH 2 lattice using electronic structure calculations.…”

Section: Discussionmentioning

confidence: 99%

Superior hydrogen storage in high entropy alloys

Sahlberg

Karlsson

Zlotea

et al. 2016

Sci Rep

326

195

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Metal hydrides (MHx) provide a promising solution for the requirement to store large amounts of hydrogen in a future hydrogen-based energy system. This requires the design of alloys which allow for a very high H/M ratio. Transition metal hydrides typically have a maximum H/M ratio of 2 and higher ratios can only be obtained in alloys based on rare-earth elements. In this study we demonstrate, for the first time to the best of our knowledge, that a high entropy alloy of TiVZrNbHf can absorb much higher amounts of hydrogen than its constituents and reach an H/M ratio of 2.5. We propose that the large hydrogen-storage capacity is due to the lattice strain in the alloy that makes it favourable to absorb hydrogen in both tetrahedral and octahedral interstitial sites. This observation suggests that high entropy alloys have future potential for use as hydrogen storage materials.

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Section: Discussionmentioning

confidence: 99%

Superior hydrogen storage in high entropy alloys

Sahlberg

Karlsson

Zlotea

et al. 2016

Sci Rep

326

195

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“…28 We performed the charge density topology analysis using Critic2 soware, 29,30 as it has successfully been done on the Zr-H system. 31 3 Results and discussion bonding. A negative value suggests covalent bonding, while a positive value means metallic bonding.…”

Section: Computational Detailsmentioning

confidence: 99%

Ductile-to-brittle transition and materials’ resistance to amorphization by irradiation damage

et al. 2016

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“…The δ-ZrH 2 was confirmed by [01 ̅ 3 ̅ ] zone axis identification. The δ-ZrH 2 is tetragonal with lattice parameters of 0.465 nm (a) and 0.517 nm (c) [102]. δ-ZrH 2 is also found to be a cause of phase separation in Cu-Zr binary alloys [45].…”

Section: Resultsmentioning

confidence: 94%

Atomic probe tomography and creep deformation studies of highly dynamic metallic systems: copper-zirconium based metallic glass alloys and tin-based alloy

Yipyintum

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The early crystallization process of a Cu-Zr binary metallic glass was investigated by transmission electron microscopy (TEM) and atomic probe tomography (APT). The microstructural analysis was carried out using different characterization methods to see if the phase separation in different chemical compositions and chemical short-range orders were investigated by applying heat treatment under argon atmosphere in differential scanning calorimetry (DSC) chamber. Such a difference in the atomic arrangement of a given amorphous metallic structure is important, the actual characterization of such small difference is not practically easy. For the reason that there is an effect of the sample preparation method which could lead to a misinterpreted of the observation since it could cause artifacts. The selection of a appropriate sample preparation method is important in direct observation of the artifact-free amorphous microstructure, since Cu-Zr binary metallic glass is promptly oxidized and hydrogenated. By prepared the sample using focus ion beam scanning electron microscope (FIB-SEM) and ion milling, oxide and hydride contamination on the sample could observe. Even the low-energy ion milling with liquid nitrogen cooling without careful measured parameters of TEM and APT could also create oxide and hydride of the alloys. Creep deformation of Sn-1 wt% Bi was studied and compared by conventional tensile creep and nanoindentation creep. The mechanisms corresponding to creep behavior were demonstrated from the two techniques. The creep equation was able to explain the lapping process parameters. The objective of this study is to understand highly dynamic metallic system such as low melting point alloy and metallic glass alloy. This could be further applied and explained in wide range of applications.

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New insight into the intrinsic instability of fcc ZrH₂ by energy-resolved local bonding analysis

Abstract: The intrinsic instability of fcc ZrH2 stems from the peak of T2g and Eg orbitals at EF.

Cited by 5 publications

References 31 publications

Superior hydrogen storage in high entropy alloys

Superior hydrogen storage in high entropy alloys

Ductile-to-brittle transition and materials’ resistance to amorphization by irradiation damage

Atomic probe tomography and creep deformation studies of highly dynamic metallic systems: copper-zirconium based metallic glass alloys and tin-based alloy

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New insight into the intrinsic instability of fcc ZrH2 by energy-resolved local bonding analysis

Abstract: The intrinsic instability of fcc ZrH2 stems from the peak of T2g and Eg orbitals at EF.

Cited by 5 publications

References 31 publications

Superior hydrogen storage in high entropy alloys

Superior hydrogen storage in high entropy alloys

Ductile-to-brittle transition and materials’ resistance to amorphization by irradiation damage

Atomic probe tomography and creep deformation studies of highly dynamic metallic systems: copper-zirconium based metallic glass alloys and tin-based alloy

Contact Info

Product

Resources

About

New insight into the intrinsic instability of fcc ZrH₂ by energy-resolved local bonding analysis