Field-ion microscopy and molecular dynamics simulation were used for the characterization of the translation states at special grain boundaries in tungsten. It is revealed that rigid-body displacement had the component of displacement parallel to the [110] direction equal to 0 or 1 interplanar...

Phase field models of solidification have been extended to include grain boundaries, using a variety of techniques. A model developed by Kobayashi et al. [Physica D 140 (2000) 141] has been used to model a host of physical phenomena, but has so far been confined to two dimensions. In this letter...

The equilibrium shape of a crystal in an infinite or a semi-infinite system has been known for decades. Here, we consider shapes of droplets which straddle two semifinite systems, joint at a planar, common boundary, such as a grain boundary of twinned crystals. For arbitrary anisotropic surface...

We have used a phase field model (a continuum equivalent of the Potts model) for studying spinodal decomposition (SD) in polycrystalline alloys. We show that the evolution of the microstructure is governed largely by the difference in the grain boundary energies γgb of A-rich α and B-rich β...

Self-consistent ab initio calculations, based on the DFT (Density Functional Theory) approach and using the FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the FeSn compounds. Polarized spin and spin–orbit...

Possibility of cubic structures in small manganese (Mn) clusters has been studied using the linear combination of Gaussian orbitals (LCGO) method. Local spin density approximation is adopted for the exchange correlation potential. Both high-spin and low-spin states are found for Mn13 and Mn19...

A systematic study of unrelaxed and relaxed surface characters on the TiO2 (101) surface has been carried out by first-principles calculations using plane-wave pseudopotential method. We find that O2c atoms have an inward relaxation of 0.012 Å and Ti5c atoms have an outward relaxation of 0.155...

The growth mode and electronic structure of the vapor-deposited Ag overlayer on the ${\rm ZnO}(10\overline{1}0)$ surface is investigated by angle-resolved photoemission spectroscopy utilizing synchrotron radiation. The coverage dependent measurements of the two-dimensional band structure by the...