PSI - Issue 32

ScienceDirect Structural Integrity Procedia 00 (2021) 000–000 Structural Integrity Procedia 00 (2021) 000–000 Available online at www.sciencedirect.com Available online at www.sciencedirect.com Sc i enceDi r ect Available online at www.sciencedirect.com Sc i enceDi r ect

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

Procedia Structural Integrity 32 (2021) 261–272

© 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 the scientific committee of the XXIIth Winter School on Continuous Media Mechanics” Abstract Stress intensity factors, T-stresses and higher order coefficients in the Williams series expansion are the fundamental concepts of continuum fracture mechanics for characterizing the stress fields around the crack tip in a homogeneous material in the linear regime. It is well-known that critical values of stress intensity factors stipulate the of materials to growth a crack. Nowadays the modern multi-purpose computational tools such as Simulia Abaqus allow us to calculate T-stresses in cracked specimens and structures along with stress intensity factors. The aim of this study is to understand if one can obtain this fracture parameters of conventional fracture mechanics from atomistic simulations based on molecular dynamics method. The ability to describe fracture processes at atomic scale by means of stress intensity factors, T-stresses and higher-order coefficients will provide the opportunity to take into account many effects such as material microstructures, chemical compositions and concentrations and others. In this study the values of stress intensity factors, T-stress and coefficients of the Williams series expansion are determined using atomistic simulations based on molecular dynamics method with a classical molecular dynamics code Large scale Atomic/Molecular Massively Parallel Simulator. The over-deterministic method is used to determine SIFs, T-stresses and coefficients of higher-order terms from molecular dynamics modelling of a plate with a central crack. The accuracy of the proposed approach is tested for this rather simple cracked configuration. There is the theoretical analytical solution with all the coefficients of the higher-order terms in the Williams series expansion. The existing theoretical solution allows us to compare the angular distributions of the stress tensor components for a large plane with the central crack. It is shown that results obtained from molecular dynamics simulations and the theoretical analytical solutions coincide qualitatively. © 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 the scientific committee of the XXIIth Winter School on Continuous Media Mechanics” Keywords: Stress intensity factors; T-stress; atomistic modelling; molecular dynamics method; continuum fracture mechanics, overdeterministic method. Abstract Stress intensity factors, T-stresses and higher order coefficients in the Williams series expansion are the fundamental concepts of continuum fracture mechanic for characterizing the stress fields around the crack tip in a h mogeneous material in the linear regime. It is well-known that critical values of stress int n ity facto s stipulate the of materials to rowth a cr ck. Nowadays the modern multi-purpose computational tools such a Simulia Abaqus allow us o calcul T- tresses in cra ked specimens and structures a ong with stress in ensity factors. T e aim of this study is to understand if on can obtain this fracture ara ters of conventional fracture mechanics from atomistic si ula ions based on molecular dynamics method. The ability to d scribe fracture processes at atomic scale by eans of stress intensity f ctors, T-stresses an higher-ord r coeffici nts will provide th opportunity to take int ac ount many ffects such as material microstruc ure , chemical compositi ns and concentrations and thers. In this study the values of str ss intensity factors, T-stress and coeffici nts of the Williams series xp nsion are det mined using atomistic simulations ba ed o molecula dynamic method with a classical molecular dynamics code Large scale Atomic/Molecular Ma sively Parallel Simulat r. The over-deter inistic met od is used to d termine SIFs, T-stresses and coefficients of higher-order terms from molec lar dynamics modelling of a plate w th a central c ack. The accuracy of the proposed approach is tested fo this ather simple cracked configuration. There is the theoretical nalytical solution with all coefficients of the h gh r-order terms in the Williams series expansion. The exist ng theoretical solution allows s to comp re angular di tributions of the st ess tensor components for a large pla e with the central cra k. It is shown that results obtained from molecular dy amics simulations and the theore ical ana ytical solutions coincide qualit tively. © 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 u der re ponsibility of t scientific committe of the XXIIth Winter Sch ol n Continuous Media Mechanics” Keywords: Stress intensity factors; T-stress; atomistic modelling; molecular dynamics method; continuum fracture mechanics, overdeterministic method. XXIIth Winter School on Continuous Media Mechanics Atomistic Determination of Fracture Mechanics Parameters Stepanova L.V. a *, Belova O.N. a , Bronnikov S.A. a a Department of Mathematical Modelling in Mechanics, Samara National Research University, Moskovskoye shosse, 34, 443086, Samara, Russia XXIIth Winter School on Continuous Media Mechanics Atomistic Determination of Fracture Mechanics Parameters Stepanova L.V. a *, Belova O.N. a , Bronnikov S.A. a a Department of Mathematical Modelling in Mechanics, Samara National Research University, Moskovskoye shosse, 34, 443086, Samara, Russia

* Corresponding author. Tel.: +0-000-000-0000 ; fax: +0-000-000-0000 . E-mail address: stepanova.lv@ssau.ru * Corresponding author. Tel.: +0-000-000-0000 ; fax: +0-000-000-0000 . 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 the scientific committee of the XXIIth Winter School on Continuous Media Mechanics” 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 u der responsibility of t e scientific committee of the XXIIth Winter School on Continuous Media Mechanics”

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 the scientific committee of the XXIIth Winter School on Continuous Media Mechanics” 10.1016/j.prostr.2021.09.037