Abstract: 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.

Cite: 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

Original: 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

Dates:

Submitted:	Jul 7, 2025
Accepted:	Aug 25, 2025
Published print:	Jan 15, 2026

Identifiers:

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

Altmetrics: