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

Authors

  • Anastasia Vladimirovna Verkhovykh Author
  • Aleksandr Aminulaevich Mirzoev Author

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
    Post-graduate student
  • Aleksandr Aminulaevich Mirzoev
    Dr.Sc. (Physics and Mathematics), Professor, General and Theoretical Physics Department

Published

2013-04-05

Issue

Vol. 5 No. 1 (2013)

Section

Physics