First-principles simulation of h interacting with transition elements in molybdenum for nuclear material application

Yang, Kun; Liu, Yuelin; Shao, Peng; Zhang, Xu; Han, Quan-Fu; Ma, Y.

doi:10.1016/j.jnucmat.2020.152437

Cited by 8 publications

(2 citation statements)

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“…A single interstitial H atom energetically prefers to occupy the tetrahedral interstitial site (TIS) rather than the octahedral interstitial site (OIS) in most bcc metals (Henriksson et al, 2005;Wang et al, 2020;Yang et al, 2020). In our calculations, the solution energy of an interstitial H at TIS and OIS was 0.95 eV and 1.33 eV (or 1.06 eV and 1.43 eV with ZPE correction) in bulk W, respectively, in good agreement with previous experimental data (1.04 ± 0.17 eV) (Oates and McLellan, 1972).…”

Section: Aggregation Of H Atoms In Strain-free Wmentioning

confidence: 99%

The promotion effect of uniaxial strain on hydrogen aggregation in tungsten

Li²,

Ren³

et al. 2023

Front. Mater.

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The aggregation behavior of hydrogen (H) isotopes after low-energy plasma irradiation is particularly important for tungsten (W) in future fusion devices. Here, using the first-principles calculation, we demonstrated an interesting strain effect that may drive the planar aggregation of interstitial H atoms in W. Although there are attractive interactions between H atoms, the spontaneous nucleation of these platelet-like H clusters in strain-free W appears impossible even at high H concentrations (up to 0.1 at.%) because of the extremely low configurational entropy. However, applied uniaxial strain significantly increased the binding energy of H platelets and enabled planar H clusters to form. These results suggest that uniaxial strain enhances the nucleation and growth of H platelets in W, regardless of whether it is a compressive or tensile strain. Moreover, the binding energy of one-layer H clusters was lower than that of parallel H platelets, implying that the formation of multi-layer H clusters in W and their stability is also promoted by uniaxial strain. Meanwhile, the presence of planar H clusters dramatically reduced the vacancy formation energy in W, which in turn provided an extra trapping site to accommodate excessive H atoms. These results provide an important reference for understanding the H evolution in W-PFMs.

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Section: Aggregation Of H Atoms In Strain-free Wmentioning

confidence: 99%

The promotion effect of uniaxial strain on hydrogen aggregation in tungsten

Li²,

Ren³

et al. 2023

Front. Mater.

View full text Add to dashboard Cite

show abstract

“…Fe and Pd) below room temperature may require the employment of classical transition state theory with quantum corrections to capture the effects of H tunneling [37,38]. In the present work, we opted to ignore such quantum effects for three reasons: (i) Acceptable agreement between experimental and classically computed data for H diffusion in several metals has been previously reported in the literature [39], (ii) Cr 7 C 3 is characterized by a generally high Debye temperature -of the order of 730 K [40] -while H tunneling is expected primarily for systems with the Debye temperature below 350 K [41], and finally (iii) the quantum effects are either negligible in many systems, such as Ni [37], TiAl [42], VC, TiC, NbC, TaC [43], and Mo with additions of 3d, 4d, and 5d transition metals [44], or contribute up to 15% of the total binding energy [45], rendering them insensitive to the general trends in H diffusion.…”

Section: Methodsmentioning

confidence: 99%