PSI - Issue 39

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 39 (2022) 748–760

© 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 CP 2021 – Guest Editors Abstract The investigation of the atomistic near crack-tip stress fields under Mixed Mode loading via molecular dynamics method implemented in a flexible classical molecular dynamics method software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is presented. The molecular dynamics modelling is applied for evaluation of the coefficients of higher-order terms of the Williams’ expansion -based approximation for the near crack tip fields in isotropic linear elastic materials. Fracture mechanics parameters such as stress intensity factors, higher-order coefficients of the Williams power-series for a copper plate with a central crack under Mode I and Mixed Mode (Mode I+Mode II) loadings are obtained by atomistic simulations. All computational experiments are realized in LAMMPS with the Embedded Atom Method (EAM) potential. The atomistic values of higher-order coefficients of the Williams series expansion are computed by the over-deterministic method and liken to the values obtained from classical continuum fracture mechanics solutions. It is demonstrated that the conventional continuum fracture theory successfully describes fracture quantities at extremely limited singular stress field of only several nanometers. © 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 CP 2021 – Guest Editors Keywords: Williams power series , stress intensity factors, T-stress, higher order coefficients, molecular dynamics method; atomistic simulation. 1. Introduction Brittle fracture in crystalline materials is an inherently multiscale process where macroscopic crack propagation is determined by atomistic processes occurring at the crack tip (Buze et al. (2021)). However, approaches to bridge the different scales still face the challenge in terms of converting atomistically obtained quantities into meaningful 7th International Conference on Crack Paths An Over-deterministic Method Based on Atomistic Stress Fields: Higher Order Terms of the Williams power expansion Larisa Stepanova*, Oksana Belova Samara National Research Univerisity, Moskovskoye shosse, 34, 443086, Russia Abstract The investigation of the atomistic near crack-tip stress fields under Mixed Mode loading via molecular dynamics method implemented in a flexible classical molecul r dynamics method software LAM PS (L rge-scale Atomic/Molecular Massively Parallel Simulator) is presented. The molecular dynamics modelling is applied for evaluation of the coefficients of higher-order terms of the Williams’ expansion -based approximation for the near crack tip fields in isotr pic lin ar elastic materials. Fracture mechanics parameters such a stress intensity factors, higher-order coefficients of the Williams power-series for a copper plat with centr l crack under Mode I a d Mixed Mode (Mode I+Mod II) loadings are obt ined by atomistic simulations. All computation l experiments are realized in LAMMPS with the Embed d Atom Method (EAM) potenti l. The atomistic values of higher-order coefficients of the Williams series expansion ar computed by the ov r-deterministic method and liken to the values obtained from classical continuum fracture mechanics olutions. It is d monstrated that the co ventional continuum fractur theory successfully describes fracture quantities at extremely limited singular stress field of only several na ometers. © 2021 The Authors. 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 u der responsibility of CP 2021 – Guest Editors Keywords: Williams power series , stress intensity factors, T-stress, higher order coefficients, molecular dynamics method; atomistic simulation. 1. Introduction Brittle fracture in crystalline materials is an inherently multiscale process where macroscopic crack propagation is determined by atomistic processes occurr ng at t crack tip (Buze et al. (2021)). However, a proaches t bridge the iff rent scales still fa e the challenge terms of onverting atomistically obtain d qu ntities into meaningful 7th International Conference on Crack Paths An Over-deterministic Method Based on Atomistic Stress Fields: Higher Order Terms of the Williams power expansion Larisa Stepanova*, Oksana Belova 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 © 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 CP 2021 – Guest Editors 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 CP 2021 – Guest Editors

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 CP 2021 – Guest Editors 10.1016/j.prostr.2022.03.149