Atomistic simulations of tensile and bending properties of single-crystal BCC-Iron nanobeams

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In this paper, we report the results of a systematic study of the elastic properties of nanosized single-crystal wires and beams of bcc iron. Both tensile and bending stiffnesses have been determined employing molecular statics simulations for specimens of different sizes and three different crystallographic orientations. We also analyze the influence of circular cross sections and rounded edges compared to square cross sections with sharp edges for one of the crystallographic orientations. The simulations show that there is a size dependence in Young's modulus and that different crystallographic orientations display different elastic behaviors. There are bands of deviating Young's modulus over the cross sections in the direction 45 degrees from the surfaces emanating from the edges, giving the cross section a heterogeneous character. Rounding the edges, or making the cross section circular, has little influence on the average Young's modulus, but it does influence the distribution over the cross section and, consequently, the aforementioned bands.


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Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Materialteknik
  • Teknisk mekanik
TidskriftPhysical Review B (Condensed Matter and Materials Physics)
Utgåva nummer22
StatusPublished - 2007
Peer review utfördJa