Elaboration of atomic model for ab initio calculation of the ferrite / cementite interface

Authors

  • Anastasia Vladimirovna Verkhovykh Author
  • Konstantin Yur’evich Okishev Author
  • Aleksandr Aminulaevich Mirzoev Author
  • Dzhalal Aminulovich Mirzaev Author

Abstract

The work describes constructing a supercell for ab initio modelling of ferrite / cementite interface in pearlite microsctructure of iron–carbon alloys. Bagaryatskii type orientation relationship between the two phases was accepted, with habit plane (101)c || (112)a. Optimization of ab initio modelling parameters was also performed using WIEN2k package.

Author Biographies

  • Anastasia Vladimirovna Verkhovykh
    Post-graduate Student, General and Theoretical Physics Department
  • Konstantin Yur’evich Okishev
    Dr. Sc. (Physics and Mathematics), Professor, Physical Metallurgy and Solid State Physics Department
  • Aleksandr Aminulaevich Mirzoev
    Dr.Sc. (Physics and Mathematics), Professor, General and Theoretical Physics Department
  • Dzhalal Aminulovich Mirzaev
    Dr. Sc. (Physics and Mathematics), Professor, Physical Metallurgy and Solid State Physics Department

Published

2014-04-30

Issue

Vol. 6 No. 2 (2014)

Section

Physics