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http://dx.doi.org/10.12989/anr.2015.3.3.143

Crack growth prediction and cohesive zone modeling of single crystal aluminum-a molecular dynamics study  

Sutrakar, Vijay Kumar (Aeronautical Development Establishment, Defence Research and Development Organization)
Subramanya, N. (Aeronautical Development Establishment, Defence Research and Development Organization)
Mahapatra, D. Roy (Department of Aerospace Engineering, Indian Institute of Science)
Publication Information
Advances in nano research / v.3, no.3, 2015 , pp. 143-168 More about this Journal
Abstract
Initiation of crack and its growth simulation requires accurate model of traction - separation law. Accurate modeling of traction-separation law remains always a great challenge. Atomistic simulations based prediction has great potential in arriving at accurate traction-separation law. The present paper is aimed at establishing a method to address the above problem. A method for traction-separation law prediction via utilizing atomistic simulations data has been proposed. In this direction, firstly, a simpler approach of common neighbor analysis (CNA) for the prediction of crack growth has been proposed and results have been compared with previously used approach of threshold potential energy. Next, a scheme for prediction of crack speed has been demonstrated based on the stable crack growth criteria. Also, an algorithm has been proposed that utilizes a variable relaxation time period for the computation of crack growth, accurate stress behavior, and traction-separation atomistic law. An understanding has been established for the generation of smoother traction-separation law (including the effect of free surface) from a huge amount of raw atomistic data. A new curve fit has also been proposed for predicting traction-separation data generated from the molecular dynamics simulations. The proposed traction-separation law has also been compared with the polynomial and exponential model used earlier for the prediction of traction-separation law for the bulk materials.
Keywords
molecular dynamics simulations; single crystal; crack growth; stresses; traction-separation law;
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