Ab initio Modeling of the Grain Boundary Formation Energy in BCC Iron

Authors

  • Anastasia Vladimirovna Verkhovykh South Ural State University
  • Aleksandr Aminulaevich Mirzoev South Ural State University

Keywords:

first-principles modeling, bcc iron, grain boundary

Abstract

First-principles modeling of the grain boundary Σ5 bcc iron are carried out by WIEN2k code. Optimal parameters and the grain boundary formation energy for the two tilt angles are calculated.

Author Biographies

Anastasia Vladimirovna Verkhovykh, South Ural State University

Post-graduate student

Aleksandr Aminulaevich Mirzoev, South Ural State University

Dr.Sc. (Physics and Mathematics), Professor, General and Theoretical Physics Department

Downloads

Published

2013-04-05

Issue

Vol. 5 No. 1 (2013)

Section

Physics