arXiv subjects
Publications and source records attributed to O. Kapikranian.
Using the atomic density function theory (ADFT), we examine the point defect absorption at [110] symmetrical tilt grain boundaries in body-centered cubic iron. It is found that the sink strength strongly depends on misorientation angle. We also show that the ADFT is able to reproduce reasonably well the elastic properties and the point defect formation volume in $α$-iron.
A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] tilt GBs in bcc iron are modeled with the ADF method and relaxed afterwards in molecular dynamics (MD) simulations. The shape of the GB energy curve obtained in the ADF model reproduces well the peculiarities of the angles of 70.53 deg. [$Σ$ 3(112)] and 129.52 deg. [$Σ$ 11(332)] for [110] tilt GBs. The results of MD relaxation with an embedded-atom method potential for iron confirm that the atomic GB configurations obtained in ADF modeling are very close to equilibrium ones. The developed model provides well-localized atomic positions for GBs of various geometries.
We make a short overview of the recent analytic and numerical studies of the classical two-dimensional XY and Heisenberg models at low temperatures. Special attention is being paid to an influence of finite system size L on the peculiarities of the low-temperature phase. In accordance with the Mermin-Wagner-Hohenberg theorem, spontaneous magnetisation does not appear in the above models at infinite L. However it emerges for the finite system sizes and leads to new features of the low-temperature behaviour.