Anomalous shape effect of nanosized helium bubble on the elastic field in irradiated tungsten.

Bubble pressure and elastic response in helium-irradiated tungsten are systematically investigated in this study. An anomalous shape effect is found that the radial normal stress and mean stress distributions around a nanosized void or bubble are far from the spherical symmetry, which is ascribed to polyhedral geometry characteristic of the nanosized bubble and physical mechanism transition from crystal surfaces dominated to the surface ledges and triple junctions dominated. Molecular simulation shows that Young-Laplace equation is not suitable for directly predicting equilibrium pressure for nanosized bubble in crystals. Consequently, a new criterion of average radial normal stress of spherical shell is proposed to polish the concept of equilibrium pressure of helium bubbles. Moreover, the dependences of bubble size, temperature and helium/vacancy ratio (He/Vac ratio) on the bubble pressure are all documented, which may provide an insight into the understanding of mechanical properties of helium-irradiated tungsten.

Clustering on Magnesium Surfaces - Formation and Diffusion Energies.

The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calculation results of atomic clustering on the low energy surfaces {0001} and [Formula: see text]. In parallel, molecular statics calculations serve to test the validity of two interatomic potentials and to extend the scope of the DFT studies. On a {0001} surface, a compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacking, to serve as a nucleus of stacking fault. On a [Formula: see text], clusters of any size always prefer hexagonal-close-packed stacking. Adatom diffusion on surface [Formula: see text] is high anisotropic while isotropic on surface (0001). Three-dimensional Ehrlich-Schwoebel barriers converge as the step height is three atomic layers or thicker. Adatom diffusion along steps is via hopping mechanism, and that down steps is via exchange mechanism.