Year: 2014
Type: article
Abstract: 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 $70.{53}^{\ensuremath{\circ}}$ [$\ensuremath{\Sigma}3(112)$] and $129.{52}^{\ensuremath{\circ}}$ [$\ensuremath{\Sigma}11(332)$] 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.
Source: Physical Review B
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2036033094