PSI - Issue 50

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ScienceDirect Available online at www.sciencedirect.com ScienceDirect Structural Integrity Procedia 00 (2022) 000 – 000 Available online at www.sciencedirect.com ScienceDirect Structural Integrity Procedia 00 (2022) 000 – 000 Available online at www.sciencedirect.com

www.elsevier.com/locate/procedia www.elsevier.com/locate/procedia

Procedia Structural Integrity 50 (2023) 275–283

© 2023 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0 ) Peer-review under responsibility of the scientific committee of the MRDMS 2022 organizers 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. © 2023 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of the scientific committee of the MRDMS 2022 organizers Keywords: molecular dynamics method; continuum fracture mechanics; atomistic stress; circumferential stress distributions; fracture mechanics parameters, stress intensity factors; T-stress; higher order coefficients of the Williams series expansion; over-deterministic method, finite element analysis. 16th International Conference on Mechanics, Resource and Diagnostics of Materials and Structures (MRDMS 2022) Identification of Linear Elastic Fracture Mechanics Parameters Through the Atomistic Simulation Based Analysis L.V. Stepanova*, K.A. Mushankova, O.N. Belova Department of Mathematical Modelling in Mechanics, Samara National Research University, Moskovskoye shosse, 34, 443086, Samara, Russia 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. © 2023 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of the scientific committee of the MRDMS 2022 organizers Keywords: molecular dynamics method; continuum fracture mechanics; atomistic stress; circumferential stress distributions; fracture mechanics parameters, stress intensity factors; T-stress; higher order coefficients of the Williams series expansion; over-deterministic method, finite element analysis. 16th International Conference on Mechanics, Resource and Diagnostics of Materials and Structures (MRDMS 2022) Identification of Linear Elastic Fracture Mechanics Parameters Through the Atomistic Simulation Based Analysis L.V. Stepanova*, K.A. Mushankova, O.N. Belova Department of Mathematical Modelling in Mechanics, Samara National Research University, Moskovskoye shosse, 34, 443086, Samara, Russia

* Corresponding author. Tel.: +7-927-752-2102; fax: +7-846-267-4370. E-mail address: stepanova.lv@ssau.ru * Corresponding author. Tel.: +7-927-752-2102; fax: +7-846-267-4370. E-mail address: stepanova.lv@ssau.ru

2452-3216 © 2023 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of the scientific committee of the MRDMS 2022 organizers 2452-3216 © 2023 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of the scientific committee of the MRDMS 2022 organizers

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