Deuterium Lattice Location in Cr and W

Picraux, S. T.; Vook, F. L.

doi:10.1103/physrevlett.33.1216

Cited by 63 publications

(14 citation statements)

References 9 publications

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“…The results of formation energies in Table 1 show that the tetrahedral interstitial site is energetically more favorable for single H, in good agreement with both computational [7] and experimental results [13][14][15][16]. For comparison, we also calculated formation energy of single vacancy, which is 3.14 eV for the 54-atom supercell and 3.11 eV for a 128-atom supercell, consistent with the calculated values from Becquart and Domain [17].…”

Section: Single H Atom In Wsupporting

confidence: 88%

Structure, stability and diffusion of hydrogen in tungsten: A first-principles study

Liu

Zhang

Luo

et al. 2009

Journal of Nuclear Materials

128

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Section: Single H Atom In Wsupporting

confidence: 88%

Structure, stability and diffusion of hydrogen in tungsten: A first-principles study

Liu

Zhang

Luo

et al. 2009

Journal of Nuclear Materials

128

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“…Indeed, our ab initio calculations [64] predict that the most stable configuration for He in interstitial position is the tetrahedral site, as is also the case for Fe [65]. Contrary to the case of hydrogen or, more precisely deuterium (D), for which all experiments indicate that it occupies the tetrahedral site [66][67][68], no experimental data are available for the lattice location of He in tungsten, despite careful studies such as the ones of Picraux and co-workers [69]. This, according to Picraux and Vook [69] is due to the strong tendency for multiple helium trapping at defect centres presumed to be vacancies.…”

Section: He Propertiesmentioning

confidence: 68%

Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model

Becquart

Domain

Sarkar

et al. 2010

Journal of Nuclear Materials

192

204

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“…In the normal iron lattice, hydrogen was suggested to occupy the tetrahedral interstitial sites [37,60] like hydrogen (deuterium) in the other bcc transition metals (V, Nb, Ta, and W). [61][62][63][64][65] At the semicoherent interface, due to the absence of a host atom at the octahedral apex at the dislocation core, the radius of the octahedral interstitial site is extended to 0.633 R Fe (R Fe being the iron atomic radius), that is, 0.078 nm (Figure 22(b)), which is large enough for hydrogen residence. The density of such octahedral interstitial sites along the Ͻ100Ͼ misfitdislocation lines is 3.5 sites/nm (Figure 22(c)); the intersite distance is 0.287 nm.…”

Section: A Trap Sites At (Semi)coherent Tic Precipitatesmentioning

confidence: 98%

Quantitative analysis on hydrogen trapping of TiC particles in steel

Wei

Tsuzaki

2006

Metall Mater Trans A

298

169

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The change in the hydrogen-trapping behavior of a TiC particle accompanying its coherent to incoherent interfacial-character transition in a 0.05C-0.20Ti-2.0Ni steel that was quenched and tempered in a partially protective argon atmosphere and in ultrahigh vacuum (UHV) has been studied by thermal desorption spectrometry (TDS). The results indicated that (semi)coherent TiC precipitates demonstrate distinctly different hydrogen-trapping features from that of incoherent TiC particles with respect to hydrogen capacity, interaction energy with hydrogen, locations available for hydrogen occupation, and the capability of hydrogen absorption from the environment. The broad (semi)coherent interface of the disc-shaped (semi)coherent TiC precipitate does not trap hydrogen during tempering in a partially protected argon atmosphere, but traps hydrogen during cathodic charging at room temperature. The semicoherent interface traps 1.3 atoms/nm 2 of hydrogen at the core of the misfit dislocation with short-time charging (1 hour), which is characterized by a desorption activation energy of 55.8 kJ/mol. The side interface of the (semi)coherent TiC precipitate acts like the broad interface when the precipitate is small. As the precipitate grows, the side interface gradually loses its coherency and results in a simultaneous increase in the trapping activation energy and the binding energy. An increase in the trapping activation energy, i.e., the energy barrier for trapping, makes hydrogen trapping more difficult in cathodic charging at room temperature, while an increase in the binding energy enhances the capability of hydrogen absorption from the atmosphere during heat treatment. An incoherent TiC particle is not able to trap hydrogen during cathodic charging at room temperature due to its high energy barrier for trapping, but absorbs hydrogen during heat treatment at high temperatures. The amount of hydrogen that is trapped by incoherent TiC particles depends on their volume, which strongly indicates that incoherent TiC particles trap hydrogen within them rather than at the particle/matrix interface. Octahedral carbon vacancies are supposedly the hydrogen trap sites in incoherent TiC particles.

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Deuterium Lattice Location in Cr and W

Cited by 63 publications

References 9 publications

Structure, stability and diffusion of hydrogen in tungsten: A first-principles study

Structure, stability and diffusion of hydrogen in tungsten: A first-principles study

Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model

Quantitative analysis on hydrogen trapping of TiC particles in steel

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