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Continuous description of the atomic structure of grain boundaries using dislocation and generalized-disclination density fields

Abstract : An atomistic-to-continuum method is developed to derive dislocation, generalized-disclination density fields and the associated elastic strain, rotation, curvature and second-distortion fields from the atomic structure of grain boundaries. From the relaxed and un-relaxed atomic positions, calculation of the transformation gradient feeds a mechanical framework, where discontinuities of the lattice elastic displacement and distortion (rotation and strain) are captured by smooth incompatible strain and second-distortion fields associated with the dislocation and generalized-disclination density fields, respectively. The method is applied to a copper symmetrical tilt boundary as obtained from molecular dynamics simulations. The core structure of the boundary is found to contain edge dislocations and dipoles of generalized-disclinations, including standard wedge-disclination dipoles. The latter reflect in particular localized shear and stretch discontinuities across the interface, in addition to the overall rotation discontinuity.
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Submitted on : Thursday, April 27, 2017 - 12:02:04 PM
Last modification on : Wednesday, March 23, 2022 - 3:51:05 PM

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Xiao-Yu Sun, Vincent Taupin, Claude Fressengeas, Patrick Cordier. Continuous description of the atomic structure of grain boundaries using dislocation and generalized-disclination density fields. International Journal of Plasticity, Elsevier, 2016, 77, pp.75-89. ⟨10.1016/j.ijplas.2015.10.003⟩. ⟨hal-01515310⟩

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