Size effects in MD simulations of fracture in bcc iron crystals

0579592 - ÚT 2024 RIV GB eng J - Journal Article
Pařík, Petr - Machová, Anna - Červ, Jan - Uhnáková, Alena - Hora, Petr
Size effects in MD simulations of fracture in bcc iron crystals.
Physica Scripta. Roč. 98, č. 12 (2023), č. článku 125974. ISSN 0031-8949. E-ISSN 1402-4896
R&D Projects: GA ČR GA23-05338S
Institutional support: RVO:61388998
Keywords : bcc iron * cracks * brittle-ductile behavior * molecular dynamics * sample size effect * nano-science versus macro-science
OECD category: Materials engineering
Impact factor: 2.9, year: 2022
Method of publishing: Open access
https://iopscience.iop.org/article/10.1088/1402-4896/ad0d67

3D parallel simulations via molecular dynamics (MD) show that the brittle or ductile behavior of the atomistic samples with the edge crack (001)[110] (crack plane/crack front) depends on size of the sample. For all samples tested, the crack initiation is brittle. However, the subsequent crack growth can be inhibited by twin formation, crack deflections and new dislocation emissions on {123} slip planes and the final fracture can also be then ductile, which depends mainly on thickness B of the atomistic sample. MD results comply with the stress analysis performed by the anisotropic linear fracture mechanics and with some experimental observations.
Permanent Link: https://hdl.handle.net/11104/0349333