S. A. Starikov, A. R. Kuznetsov, L. E. Karkina, V. V. Sagaradze
ULTIMATE THEORETICAL STRENGTH OF FCC Fe-Ni ALLOY POLYCRYSTALS
DOI: 10.17804/2410-9908.2015.6.058-062 An atomistic analysis of the fracture in fcc iron and the Fe-30 at. % Ni alloy (for an ideal lattice and near the special grain boundary) has been performed with the application of the molecular dynamics method. To characterize the fracture energy, the decohesion energy and Griffith surface energy for the crack planes have been calculated. A slight difference has been obtained in the tendency of Fe to fracture along the body and along the grain boundary. The Fe-30 at. % Ni alloy is more prone to fracture along the grain boundary. The energy of interaction between Ni and the grain boundary has been calculated, and it is shown that Ni atoms in the Fe-30 at. % Ni alloy do not have their own thermodynamic impetuses for segregation on the special boundary.
Keywords: intergranular fracture, atomistic modeling, grain boundary, energy of decohesion, segregation References:
- Bitzek E., Kermode J.R., Gumbsch P. Atomistic aspects of fracture. International Journal of Fracture, 2015, vol. 191, iss. 1, pp. 13–30. DOI: 10.1007/s10704-015-9988-2.
- Terentyev D., He X. Properties of grain boundaries in BCC iron and iron-based alloys. An atomistic study. In: Open Report of the Belgian Nuclear Research Centre, SCK•CEN-BLG-1072, 2010, 70 p. ISSN 1379-2407.
- [XMD] Sait paketa programm [Software Pack Site]. Available at: http://xmd.sourceforge.net/about.html. (In Russian).
- Meyer R., Entel P. Martensite-austenite transition and phonon dispersion curves of Fe1−xNix studied by molecular-dynamics simulations. Physical Review B, 1998, vol. 57, iss. 9, pp. 5140–5143. DOI: 10.1103/PhysRevB.57.5140.
- Chen S.P., Voter A.F., Albers K.C., Boring A.M., Hay P.J. Investigation of the effects of boron on Ni3Al grain boundaries by atomistic simulations. Journal of Material Research, 1990, vol. 5, iss. 05, pp. 955–970. DOI: 10.1557/JMR.1990.0955.
- Gornostyrev Yu.N, Katsnelson M.I., Medvedeva N.I., Mryasov O.N., Freeman A.J., Trefilov A.V. Peculiarities of defect structure and mechanical properties of iridium: Results of ab initio electronic structure calculations. Physical Review B, 2000, vol. 62, iss 12, pp. 7802–7808. DOI: 10.1103/PhysRevB.62.7802.
С. А. Стариков, А. Р. Кузнецов, Л. Е. Карькина, В. В. Сагарадзе
ПРЕДЕЛЬНАЯ ТЕОРЕТИЧЕСКАЯ ПРОЧНОСТЬ ПОЛИКРИСТАЛЛОВ
ГЦК СПЛАВОВ Fe-Ni
Проведен атомистический анализ разрушения в ГЦК железе и сплаве Fe-30 ат. % Ni (как для идеальной решетки, так и вблизи специальной границы зерна) с использованием метода молекулярной динамики. Для характеристики разрушения рассчитана энергия декогезии и поверхностная энергия Гриффитса для плоскостей раскрытия трещин. Получено небольшое различие в склонности Fe к разрушению по телу и по границе зерна. Сплав
Fe-30 ат. % Ni скорее склонен к разрушению по границе зерна. Рассчитана энергия взаимодействия Ni c границей зерна, и показано, что атомы Ni в сплаве Fe-30 ат. % Ni не имеют собственных термодинамических стимулов для сегрегации на специальной границе.
Ключевые слова: межкристаллитное разрушение, атомистическое моделирование, граница зерна, энергия декогезии, сегрегации Библиография:
- Bitzek E., Kermode J. R., Gumbsch P. Atomistic aspects of fracture // International Journal of Fracture. – 2015. – Vol. 191, iss. 1. – P. 13–30. – DOI: 10.1007/s10704-015-9988-2.
- Terentyev D., He X. Properties of grain boundaries in BCC iron and iron-based alloys. An atomistic study // Open Report of the Belgian Nuclear Research Centre. – SCK•CEN-BLG-1072 Belgium, 2010. – 70 p. – ISSN 1379-2407.
- XMD [Электронный ресурс] // Сайт пакета программ. – URL: http://xmd.sourceforge.net/about.html.
- Meyer R., Entel P. Martensite-austenite transition and phonon dispersion curves of Fe1−xNix studied by molecular-dynamics simulations // Physical Review B. – 1998. – Vol. 57, iss – P. 5140–5143. – DOI 10.1103/PhysRevB.57.5140.
- Investigation of the effects of boron on Ni3Al grain boundaries by atomistic simulations / S. P. Chen, A. F. Voter, K. C. Albers, A. M. Boring, P. J. Hay // Journal of Material Research. – 1990. – Vol. 5, iss. 05. – P. 955–970. – DOI: 10.1557/JMR.1990.0955.
- Peculiarities of defect structure and mechanical properties of iridium: Results of ab initio electronic structure calculations / Yu. N. Gornostyrev, M. I. Katsnelson, N. I. Medvedeva, O. N. Mryasov, A. J. Freeman, A. V. Trefilov // Physical Review B. – 2000. – Vol. 62. – P. 7802–7808. – DOI 10.1103/PhysRevB.62.7802.
   
Библиографическая ссылка на статью
Ultimate Theoretical Strength of Fcc Fe-Ni Alloy Polycrystals / S. A. Starikov, A. R. Kuznetsov, L. E. Karkina, V. V. Sagaradze // Diagnostics, Resource and Mechanics of materials and structures. -
2015. - Iss. 6. - P. 58-62. - DOI: 10.17804/2410-9908.2015.6.058-062. -
URL: http://dream-journal.org/issues/2015-6/2015-6_63.html (accessed: 21.12.2024).
|
