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

        Sutrakar, Vijay Kumar,Subramanya, N.,Mahapatra, D. Roy Techno-Press 2015 Advances in nano research Vol.3 No.3

        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.

      • Lattice orientation and crack size effect on the mechanical properties of Graphene

        Budarapu, P. R.,Javvaji, B.,Sutrakar, V. K.,Mahapatra, D. R.,Paggi, M.,Zi, G.,Rabczuk, T. Springer Science + Business Media 2017 International journal of fracture Vol.203 No.1

        <P>The effect of lattice orientation and crack length on the mechanical properties of Graphene are studied based on molecular dynamics simulations. Bond breaking and crack initiation in an initial edge crack model with 13 different crack lengths, in 10 different lattice orientations of Graphene are examined. In all the lattice orientations, three recurrent fracture patterns are reported. The influence of the lattice orientation and crack length on yield stress and yield strain of Graphene is also investigated. The arm-chair fracture pattern is observed to possess the lowest yield properties. A sudden decrease in yield stress and yield strain can be noticed for crack sizes < 10 nm. However, for larger crack sizes, a linear decrease in yield stress is observed, whereas a constant yield strain of 0.05 is noticed. Therefore, the yield strain of 0.05 can be considered as a critical strain value below which Graphene does not show failure. This information can be utilized as a lower bound for the design of nano-devices for various strain sensor applications. Furthermore, the yield data will be useful while developing the Graphene coating on Silicon surface in order to enhance the mechanical and electrical characteristics of solar cells and to arrest the growth of micro-cracks in Silicon cells.</P>

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