2018
DOI: 10.1021/acs.cgd.7b01707 View full text |Buy / Rent full text
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Abstract: Recent experiments had shown that nitrogen (N) may react with the tungsten (W) atoms at the surface of W-based plasma facing materials (PFM) in a fusion reactor to form WN compounds. The formed WN compounds exhibit excellent performance in retention of deuterium, which is essentially correlated with the atomic structures of the WN compounds. Unfortunately, the structural features of WxNy crystals with different stoichiometric ratios are not systematically made clear. In this paper, we report our systematic stu… Show more

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“…The theoretical Young's moduli for various species of tungsten nitride (W x N y ) were investigated by density functional theory. [41][42] For stoichiometric tungsten nitride (W x N x ), the authors reported Young's moduli of 4.2 × 10 2 to 4.5 × 10 2 GPa for hexagonal W 1 N 1 . Considering the surface dangling bonds and other surface effects, [43] the modulus of ultrathin WN should be smaller than the above reported theoretical values.…”
Section: Statistical Analysis Based On Different Samples Gives the Young's Modulus E Young Of Few-layer Wnmentioning
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“…The theoretical Young's moduli for various species of tungsten nitride (W x N y ) were investigated by density functional theory. [41][42] For stoichiometric tungsten nitride (W x N x ), the authors reported Young's moduli of 4.2 × 10 2 to 4.5 × 10 2 GPa for hexagonal W 1 N 1 . Considering the surface dangling bonds and other surface effects, [43] the modulus of ultrathin WN should be smaller than the above reported theoretical values.…”
Section: Statistical Analysis Based On Different Samples Gives the Young's Modulus E Young Of Few-layer Wnmentioning
“…Kawamura et al reported that W 2.25 N 3 was dark black . Previous studies of band calculations have predicted the metallic behavior of tungsten nitrides with various structures. ,, Therefore, MoC-type WN was also expected to reveal metallic behavior. Figure shows the crystal structure of MoC-type WN drawn with the program VESTA .…”
Section: Resultsmentioning
“…U 7 Te 12 -type W 7 N 12 is considered to have a higher coordination number, because it was synthesized at a higher pressure of 70 GPa. The U 7 Te 12 -type structure was not predicted by theoretical predictions, because this crystal structure has not been considered for theoretical calculation so far.…”
Section: Resultsmentioning
“…They also found signs of an unknown tungsten nitride phase at lower pressures of P ≈ 90–118 GPa after thermal annealing. Furthermore, theoretical studies suggest several undiscovered tungsten nitride structures at high pressures, possibly housing improved mechanical and electronic properties. Inspired by the recent experimental and theoretical studies, we have pursued a similar strategy as Salke et al, but instead of tungsten metal, we have laser-heated a tungsten nitride precursor in molecular nitrogen at high pressures. Following this route, we have successfully synthesized nitrogen-rich U 7 Te 12 -type tungsten nitride constructed of 9-fold and 8-fold nitrogen-coordinated tungsten polyhedra at pressures of P = 70 GPa.…”
Section: Introductionmentioning