Pyrochlore Y2Ti2O7 is a primary precipitate phase in nano-structured ferritic alloys (NFAs) for fission and fusion energy applications. We report a theoretical study for assessing the relative stability of trapping helium in Y2Ti2O7 versus in matrix iron. Various defect structures and the associated energies are examined and compared. Results reveal that helium can be deeply trapped in Y2Ti2O7 and that the corresponding self-interaction is essentially repulsive. Transmutant helium in NFAs prefers to occupy individual octa-interstitial sites in Y2Ti2O7, before forming small clusters in Y2Ti2O7. Helium partitioning in NFAs depends on the number and dispersion of Y2Ti2O7; and thus initially, bubble formation and growth in iron matrix can be largely suppressed. Charge transfer occurs from helium to neighboring oxygen anions, but not to neighboring metal cations, suggesting a general effectiveness of trapping helium in oxides. Reasons for the ultimate fate of helium to form small nm-scale interface bubbles are also discussed.

Nano-size Y-Ti-oxides are largely responsible for the extraordinary mechanical properties and irradiation tolerance of nano-structured ferritic alloys (NFAs). Here we report a theoretical study to assess the characters and possible roles of the ferrite/oxide interface in managing neutron transmutation product helium in NFAs. Using one observed cube-on-cube orientation relationship, various candidate structures of the ferrite/Y2Ti2O7 interfaces were constructed and the associated energies were carefully evaluated. The interface phase diagram is obtained by expressing the energy as a function of temperature and internal oxygen activity (expressed in terms of oxygen partial pressure). The oxide interfaces are predicted to be Y/Ti-rich at thermodynamic equilibrium for the wide temperature range of interest. Vacancy formation energies are lower and helium segregates to the interfaces, in preference to the iron matrix and grain boundaries. Combined with our previous results on bulk-phase Y2Ti2O7, the profound implications of nano-oxides to helium management in NFAs are discussed.

A series of uniform rare‐earth‐doped hematite (α‐Fe2O3) nanoparticles are synthesized by a facile hydrothermal strategy. In a typical case of gadolinium (Gd)‐doped α‐Fe2O3, the morphology and chemical composition can be readily tailored by tuning the initial proportion of Gd3+/Fe3+ sources. As a result, the products are observed to be stretched into more elongated shapes with an increasing dopant ratio. As a benefit of such an elongated morphological feature and Gd3+ ions of larger effective magnetic moment than Fe3+, the doped product with the highest ratio of Gd3+ at 5.7% shows abnormal ferromagnetic features with a remnant magnetization of 0.605 emu g−1 and a coercivity value of 430 Oe at 4 K. Density of states calculations also reveal the increase of total magnetic moment induced by Gd3+ dopant in α‐Fe2O3 hosts, as well as possible change of magnetic arrangement. As‐synthesized Gd‐doped α‐Fe2O3 nanoparticles are probed as contrast agents for T1‐weighted magnetic resonance imaging, achieving a remarkable enhancement effect for both in vitro and in vivo tests.

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First-principles calculations based on density functional theory-generalized gradient approximation method have been performed on cesium adsorption on Si(001)(2 x 1) surface. The optimized geometries and adsorption energies have been obtained and the preferred binding sites have been determined for the coverage (Theta) of one monolayer and half a monolayer. At Theta = 0.5 ML the most stable adsorption site is shown to be T3 site. At Theta = 1 ML two Cs atoms are adsorbed at HH and T3 sites, respectively. It was found that the saturation coverage of Cs for the Si(001)(2 x 1)-Cs surface is one monolayer instead of half a monolayer. This finding supports the majority of experimental observations but does not support recent coaxial impact collision ion scattering spectroscopy investigations [Surf. Sci. 531, L340 (2003)] and He(+) Rutherford backscattering spectroscopy studies [Phys. Rev. B 62, 4545 (2000)]. Mulliken charge and overlap population analysis showed that the Cs-Si bond is indeed ionic rather than polarized covalent as generally assumed for alkali metal (AM) on Si(001)(2 x 1) surface. Geometrical structure analysis seems to have limitations in determining the nature of AM-substrate bond. We also found that the silicon surface is metallic and semiconducting for the coverages of 0.5 and 1 ML, respectively.

oxides are the major features that provide high strength and irradiation tolerance in nano-structured ferritic alloys. Here, we employ density functional theory to study helium trapping in Y 2 TiO 5 . The results suggest that helium is more deeply trapped in Y 2 TiO 5 compared to Y 2 Ti 2 O 7 . Helium occupies open channels in Y 2 TiO 5 , where it weakly chemically interacts with neighboring oxygen anions, and results in less volume expansion compared to Y 2 Ti 2 O 7 , reducing strains in the iron matrix. The corresponding helium mobility in these channels is very high. While its ultimate fate is to form oxide/matrix interface bubbles, transient deep trapping of helium in oxides plays a major role in the ability of NFA to manage helium distribution.

Water inrush through a mine floor is a complicated nonlinear phenomenon, which is controlled by multiple factors. Different coal seams can have different vulnerabilities, even if they are in the same mine and the same district. To assess the differences in vulnerability between multiple coal seams, we used data from three coal seams of the Tashan Coal Mine. Analysing the results indicates that the vulnerable index method, which incorporates GIS, has many potential advantages in evaluating the likelihood of water inrushes compared to the water inrush coefficient method that has traditionally been used in China.Keywords AHP Á China Á Floor water inrush Á Multi-seam mine Á Vulnerability index method Á Water inrush coefficient method