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Advances in Nano Research Volume 3, Number 3, September 2015 , pages 143-168 DOI: https://doi.org/10.12989/anr.2015.3.3.143 |
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Crack growth prediction and cohesive zone modeling of single crystal aluminum-a molecular dynamics study |
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Vijay Kumar Sutrakar, N. Subramanya and D. Roy Mahapatra
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| 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. | ||
| Key Words | ||
| molecular dynamics simulations; single crystal; crack growth; stresses; traction-separation law | ||
| Address | ||
| Vijay Kumar Sutrakar: Aeronautical Development Establishment, Defence Research and Development Organization, New Thipasandara Post, Bangalore, 560075, India; Presently at Aeronautical Development Agency, Post Box No. 1718, Vimanapura Post, Bangalore, 560017, India N. Subramanya: Aeronautical Development Establishment, Defence Research and Development Organization, New Thipasandara Post, Bangalore, 560075, India; Department of Aerospace Engineering, Indian Institute of Science, Bangalore 560012, India D. Roy Mahapatra: Department of Aerospace Engineering, Indian Institute of Science, Bangalore 560012, India | ||