Elaboration of atomic model for ab initio calculation of the ferrite / cementite interface
Authors
Anastasia Vladimirovna Verkhovykh
South Ural State University
Konstantin Yur’evich Okishev
South Ural State University
Aleksandr Aminulaevich Mirzoev
South Ural State University
Dzhalal Aminulovich Mirzaev
South Ural State University
Keywords:
ferrite, cementite, interface, Bagaryatskii relationship, ab initio modeling, supercell
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, South Ural State University
Post-graduate Student, General and Theoretical Physics Department
Konstantin Yur’evich Okishev, South Ural State University
Dr. Sc. (Physics and Mathematics), Professor, Physical Metallurgy and Solid State Physics Department
Aleksandr Aminulaevich Mirzoev, South Ural State University
Dr.Sc. (Physics and Mathematics), Professor, General and Theoretical Physics Department
Dzhalal Aminulovich Mirzaev, South Ural State University
Dr. Sc. (Physics and Mathematics), Professor, Physical Metallurgy and Solid State Physics Department
