Redistribution of hydrogen in titanium alloys in deformation by compression

Timonina, O. K.; Зуев, Б. К.; Mikhailova, G. V.; Красилова, Н.С.; Novikov, N. P.; Abdul'manov, I. G.

doi:10.1007/bf00720899

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“…14 Ti-based metal alloys are known to be sensitive to H atoms. 15 The H atoms in metals tend to occupy interstitial locations and therefore cause distortions of the host lattice. The presence of H atoms can change the properties of the original metal alloy.…”

Section: Introductionmentioning

confidence: 99%

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Density functional theory study of dissociative adsorption of H₂ molecules on NiTi (001) surfaces

Arifin

Selamat

Asih

et al. 2022

Proceedings of the Institution of Mechanical Engineers, Part N:

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Ti-based alloys have the potential to be used as hydrogen storage units, including NiTi. In contrast, NiTi alloy is sensitive to H atoms. It has been found that hydrogen can cause embrittlement in NiTi alloys. Thus, it is become indispensable to elucidate the reaction of H2 molecules on the NiTi surface. Using density functional theory, we investigated the dissociation mechanism of H2 molecules on the B2 NiTi (001) surface. We found that H atoms tend to come closer to Ni atoms on the Ti- and Ni-terminated (NiTi) (001) substrate. The calculation results showed that the adsorption energy of H atoms at the hollow site was higher than that at the top site. We identified two dissociation mechanisms of H2 molecules on Ti and Ni terminated on NiTi (001) substrates via the hollow sites of the adsorption route. The adsorption energy values obtained were extremely low, that is, 0.23 and 0.38 eV for the Ni and Ti terminated of NiTi (001) substrates, respectively. The dissociation reaction of H2 molecules, which is an exothermic reaction, can quickly occur on the NiTi (001) surface because of the low activation energy.

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Section: Introductionmentioning

confidence: 99%

“…The presence of H atoms can change the properties of the original metal alloy. 15 The results of a recent study showed that hydrogen could cause embrittlement in NiTi alloys after several loading cycles. 16 In contrast, Ti-based alloys can be used as hydrogen storage units, including NiTi.…”

Section: Introductionmentioning

confidence: 99%

Density functional theory study of dissociative adsorption of H₂ molecules on NiTi (001) surfaces

Arifin

Selamat

Asih

et al. 2022

Proceedings of the Institution of Mechanical Engineers, Part N:

View full text Add to dashboard Cite

show abstract

Redistribution of hydrogen in titanium alloys in deformation by compression

Cited by 1 publication

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Density functional theory study of dissociative adsorption of H₂ molecules on NiTi (001) surfaces

Density functional theory study of dissociative adsorption of H₂ molecules on NiTi (001) surfaces

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Redistribution of hydrogen in titanium alloys in deformation by compression

Cited by 1 publication

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Density functional theory study of dissociative adsorption of H2 molecules on NiTi (001) surfaces

Density functional theory study of dissociative adsorption of H2 molecules on NiTi (001) surfaces

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Density functional theory study of dissociative adsorption of H₂ molecules on NiTi (001) surfaces

Density functional theory study of dissociative adsorption of H₂ molecules on NiTi (001) surfaces