Atomistic Determination of Fracture Mechanics Parameters

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.