A. V. Ursaeva, M. S. Rakitin, G. E. Ruzanova, A. A. Mirzoev, “<i>Ab initio</i> modeling of vacancy-point defects interaction in BCC iron”, Vestn. Yuzhno-Ural. Gos. Un-ta. Ser. Matem. Mekh. Fiz., 2011, Issue 4,Pages <nobr>114

This article is cited in 1 paper

Physics

Ab initio modeling of vacancy-point defects interaction in BCC iron

A. V. Ursaeva, M. S. Rakitin, G. E. Ruzanova, A. A. Mirzoev

South Ural State University

Abstract: Ab initio modeling of the hydrogen and vacancy-solute atom complex interaction in BCC iron are carried out. The equilibrium position and hydrogen energy trap are obtained. It was shown, that a hydrogen bond with the vacancy-solute atom complex is mainly determined by the hydrogen-vacancy interaction.

Keywords: ab initio, BCC iron, hydrogen, point defects.

UDC: 538.915

Received: 31.01.2011