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The application of inverse Broyden’s algorithm for modeling of crack growth in iron crystals

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Abstract

In the present paper we demonstrate the use of inverse Broyden’s algorithm (IBA) in the simulation of fracture in single iron crystals. The iron crystal structure is treated as a truss system, while the forces between the atoms situated at the nodes are defined by modified Morse inter-atomic potentials. The evolution of lattice structure is interpreted as a sequence of equilibrium states corresponding to the history of applied load/deformation, where each equilibrium state is found using an iterative procedure based on IBA. The results presented demonstrate the success of applying the IBA technique for modeling the mechanisms of elastic, plastic and fracture behavior of single iron crystals.

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Authors and Affiliations

  1. Department of Mechanical and Manufacturing Engineering, University of Manitoba, 75A Chancellors Circle, E2-327 Engineering Bldg., Winnipeg, Manitoba, R3T 5V6, Canada

    Igor Telichev

  2. Department of Mechanical and Manufacturing Engineering, University of Calgary, 2500 University Drive NW, Calgary, AB, T2N 1N4, Canada

    Oleg Vinogradov

Authors
  1. Igor Telichev
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  2. Oleg Vinogradov
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Correspondence to Igor Telichev.

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Telichev, I., Vinogradov, O. The application of inverse Broyden’s algorithm for modeling of crack growth in iron crystals. J Mol Model 17, 1707–1717 (2011). https://doi.org/10.1007/s00894-010-0866-6

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  • DOI: https://doi.org/10.1007/s00894-010-0866-6

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