PSI - Issue 37

ScienceDirect Structural Integrity Procedia 00 (2019) 000 – 000 Structural Integrity Procedia 00 (2019) 000 – 000 Available online at www.sciencedirect.com Available online at www.sciencedirect.com ScienceD rect Available online at www.sciencedirect.com ScienceDirect

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

Procedia Structural Integrity 37 (2022) 900–907

© 2022 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 Pedro Miguel Guimaraes Pires Moreira Abstract The paper presents the analysis of the stress field in the neighborhood of the crack tip by molecular dynamics method implemented in a classical molecular dynamics code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). The molecular dynamics simulations are aimed at computing continuum fracture mechanics parameters. Stress intensity factors for a copper plate with a central crack under Mode I and Mixed Mode loadings are evaluated with the help of atomistic modelling. The wide class of the computational experiments in LAMMPS is realized. The atomistic values of stress intensity factors are compared with the values obtained from continuum fracture mechanics considerations. It is shown that the continuum fracture theory successfully describes fracture even at extremely confined singular stress field of only several nanometers. © 2022 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 Pedro Miguel Guimaraes Pires Moreira Keywords: Molecular dynamics simulations; stress intensity factors, mixed mode loading; classical fracture mechanics. 1. Introduction Materials fail by the nucleation, coalescence and propagation of defects and cracks the critical condition of which is quantitatively described by continuum fracture mechanics. The criteria of conventional linear fracture mechanics use an intensity of singular stress field in the vicinity of the crack tip (Shimada et al. (2015), Hello (2018), Karihaloo and Xiao (2001)). Many studies show that fracture is successively described by the singular field of continuum stress. Nevertheless, the continuum assumption-based fracture mechanics obscures the prediction of failure of materials at ICSI 2021 The 4th International Conference on Structural Integrity Stress Intensity Factors of Continuum Fracture Mechanics at the Nanoscale Larisa Stepanova a *, Oksana Belova b a Samara National Research Univerisity, Moskovskoye shosse, 34, 443086, Russia a r ti l ese rc iverisity, sk vsk ye s sse, , , ssi Abstract The paper presents the analysis of the stress field in the neighborhood of the crack tip by molecular dynamics method implemented in a classical molecular dynamics code LAMMPS (Large-scale Atomic/Molecular Massively P allel Simulator). The molecular dynamic simulations are aimed at mputing continuum fra ture mechanics parameter . Stress intensity factors for a copper plate with a central cr ck und r Mode I and Mixed M de loadings are evaluated with the h lp of atomis ic modelling. The wide class of the comput tion l experiments in LA MPS is rea ize . The atomistic values of stress intensity fact rs are compare with the values obtained from continuum fracture mechanics considerati ns. It is shown that the continuum fractur theory successfully describes fracture even at extre ely onfined singular stress field of only several nanom ters. © 2022 The A thors. Publish d 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 Pedro Miguel Guimaraes Pires Moreira Keywords: Molecular dynamics simulations; stress intensity factors, mixed mode loading; classical fracture mechanics. 1. Introduction Materials fail by the nucleation, coalescence and propagation of defects and cracks the critical condition of which is qu ntit tively described by c tinuum fracture mechanics. The crit ria of conventional l ne r fracture mechan s use an in ensit of ingular stress f eld in the vicinity of the crack tip (Shimada et al. (2015), Hello (2018), Karihaloo and Xiao (2001)). Many studi s how that fracture is successively described by the singular field f continuum stress. Nevertheless, the continuum a sumption-based fracture mechanics obscures the prediction of failure of materials at ICSI 2021 The 4th International Conference on Structural Integrity Stress Intensity Factors of Continuum Fracture Mechanics at the Nanoscale Larisa Stepanova a *, Oksana Belova b a Samara National Research Univerisity, Moskovskoye shosse, 34, 443086, Russia a Samara National Research Univerisity, Moskovskoye shosse, 34, 443086, Russia

* Corresponding author. Tel.: +7 9277522102; fax:+7 8462674370. E-mail address: Stepanova.lv@ssau.ru * Corresponding author. Tel.: +7 9277522102; fax:+7 8462674370. E-mail address: Stepanova.lv@ssau.ru

2452-3216 © 2021 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 Pedro Miguel Guimaraes Pires Moreira 2452-3216 © 2021 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 Pedro Miguel Guimaraes Pires Moreira

2452-3216 © 2022 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 Pedro Miguel Guimaraes Pires Moreira 10.1016/j.prostr.2022.02.024