Molecular dynamics simulation of dislocation structure evolution in iron crystals under compression

Molecular dynamics simulation of dislocation structure evolution in iron crystals under compression Научная публикация

Журнал

Metallurgist
ISSN: 0026-0894

Вых. Данные

Год: 2026, Страницы: 1-8 Страниц : 8 DOI: 10.1007/s11015-025-02058-4

Ключевые слова

Dislocations, Molecular dynamics, Plastic deformation, Iron, Strength

Авторы

Bataev I.A. ^1,2 , Nasennik I.E. ^1,2 , Shutov A.V. ¹ , Rizniitskiy A.E. ² , Stankevich S.V. ² , Ogneva T.S. ²

Организации

1	Lavrentiev Institute of Hydrodynamics, Novosibirsk, Russian Federation
2	Novosibirsk State Technical University, Novosibirsk, Russian Federation

This study used molecular dynamics simulations to investigate the evolution of dislocation structures in iron single crystals during uniaxial compression along various crystallographic directions. The Dislocation Extraction Algorithm (DXA) was used to identify dislocations, analyze their density, and determine Burgers vectors. The transition from elastic to plastic deformation in defect-free crystals occurred at significantly higher stresses than those observed in classical iron-based alloys. This finding is consistent with experimental data for whisker crystals. Plastic flow is cyclic, with periods of gradual hardening followed by abrupt softening. This correlates with the dynamic reorganization of the dislocation structure. The predominant dislocation type was ½< 111>, while < 100> and < 110> dislocations were observed less frequently. These results provide deeper insight into the mechanisms of irreversible deformation in iron at the atomic scale and may be useful for modeling material behavior under extreme loads.

Bataev I.A. , Nasennik I.E. , Shutov A.V. , Rizniitskiy A.E. , Stankevich S.V. , Ogneva T.S.
Molecular dynamics simulation of dislocation structure evolution in iron crystals under compression
Metallurgist. 2026. P.1-8. DOI: 10.1007/s11015-025-02058-4 WOS Scopus OpenAlex

Батаев И.А. , Насенник И.Е. , Шутов А.В. , Ризницкий А.Е. , Станкевич С.В. , Огнева Т.С.
ПРИМЕНЕНИЕ МЕТОДА МОЛЕКУЛЯРНОЙ ДИНАМИКИ ДЛЯ ИЗУЧЕНИЯ ЭВОЛЮЦИИ ДИСЛОКАЦИОННОЙ СТРУКТУРЫ ПРИ СЖАТИИ КРИСТАЛЛОВ ЖЕЛЕЗА
Металлург. 2025. Т.9. С.33-37. DOI: 10.52351/00260827_2025_9_33 РИНЦ OpenAlex

Поступила в редакцию:	7 июл. 2025 г.
Принята к публикации:	25 авг. 2025 г.
Опубликована в печати:	15 янв. 2026 г.

≡ Web of science:	WOS:001663154200001
≡ Scopus:	2-s2.0-105027647411
≡ OpenAlex:	W7124356375