Identification of Linear Elastic Fracture Mechanics Parameters Through the Atomistic Simulation Based Analysis
Year: 2023
Type: article
Abstract: The contribution presents atomistic modeling of the proximate crack tip and notch stress fields through molecular dynamics method. The study is aspired to comparing atomistic stress distributions for monocrystalline fcc copper and aluminum with continuous stress fields obtained on the basis of classical continuum fracture mechanics. Atomistic simulations were implemented for pure tensile loadings and mixed (I+II mixed loadings) mode loadings in Large-scale Atomistic/ Molecular Massively Parallel Simulator (LAMMPS). In atomistic computations specimens with central cracks and single edge notches made of crystalline fcc copper and aluminum under mixed mode loadings are considered. The elastic tensor components of the selected crystalline materials are obtained via molecular dynamics simulations and the circumferential distributions of stress fields in the straight away proximity of the crack and notch tips in aluminum and copper are constructed. The main regularities arising from the comparative analysis of the atomistic and continuum approaches are revealed. The major conclusion that can be reached after atomistic modeling is that the stress apportionments given by classical linear fracture mechanics qualitatively and quantitatively describe the molecular dynamics stress distributions.
Source: Procedia Structural Integrity
Authors: L.V. Stepanova, K.A. Mushankova, O.N. Belova
Institution: Samara National Research University
Language: English
Subfield: Mechanics of Materials
Field: Engineering
Domain: Physical Sciences
Open Access status: diamond
Award: G2155689470
OpenAlex ID: W4388698455