Computer Simulation of Energy Parameters and Magnetic Effects in Fe-Si-C Ternary Alloys
- Авторы: Ridnyi Y.M.1, Mirzoev A.A.1, Mirzaev D.A.1
-
Учреждения:
- National Research South Ural State University
- Выпуск: Том 61, № 2 (2018)
- Страницы: 242-247
- Раздел: Article
- URL: https://bakhtiniada.ru/1064-8887/article/view/240152
- DOI: https://doi.org/10.1007/s11182-018-1392-8
- ID: 240152
Цитировать
Аннотация
The paper presents ab initio simulation with the WIEN2k software package of the equilibrium structure and properties of silicon and carbon atoms dissolved in iron with the body-centered cubic crystal system of the lattice. Silicon and carbon atoms manifest a repulsive interaction in the first two nearest neighbors, in the second neighbor the repulsion being stronger than in the first. In the third and next-nearest neighbors a very weak repulsive interaction occurs and tends to zero with increasing distance between atoms. Silicon and carbon dissolution reduces the magnetic moment of iron atoms.
Ключевые слова
Об авторах
Ya. Ridnyi
National Research South Ural State University
Автор, ответственный за переписку.
Email: ridnyiim@susu.ru
Россия, Chelyabinsk
A. Mirzoev
National Research South Ural State University
Email: ridnyiim@susu.ru
Россия, Chelyabinsk
D. Mirzaev
National Research South Ural State University
Email: ridnyiim@susu.ru
Россия, Chelyabinsk
Дополнительные файлы
