This article is cited in 1 paper

Physics

Ab initio modeling of the grain boundary formation energy in BCC iron

A. V. Verkhovykh, A. A. Mirzoev

South Ural State University

Abstract: First-principles modeling of the grain boundary $\Sigma5$ BCC iron are carried out by WIEN2k code. Optimal parameters and the grain boundary formation energy for the two tilt angles are calculated.

Keywords: first-principles modeling, BCC iron, grain boundary.

UDC: 538.915

Received: 11.01.2013