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Elastic Moduli Tensors, Ideal Strength, and Morphology of Stanene based on an Enhanced Continuum Model and First Principles

Etehadieh koochak, Azadeh | 2015

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 47475 (09)
  4. University: Sharif University of Technology
  5. Department: Civil Engineering
  6. Advisor(s): Mohammadi Shoja, Hossein
  7. Abstract:
  8. Nowadays, multifunctional two-dimensional (2D) nanostructured materials due to their important role in biomedical and nanotechnological developments have gained the attention of many engineers and scientists with a wide spectrum of disciplines. The present work aims to provide an accurate description of the tensile behavior (from the initial unloaded state through axial strain of about 0.25) of the planar as well as low-buckled stanene and to capture their ideal strength in armchair- and zigzag-directions. Stanene is 2D hexagonal lattice which belongs to D6 hcrystal class having a six-fold rotational symmetry. For an accurate description of anisotropic response of such hyperelastic materials as stanene, consideration of a highly nonlinear constitutive model in which up to the fourth power of strains is incorporated is inevitable. By utilizing first principles calculations based on density functional theory (DFT), the fourth-, sixth-, eighth-, and tenth-order elastic moduli tensors corresponding to both planar and low-buckled states are obtained.Moreover, the morphology of the free-standing stanene such as bond length and lattice parameter are determined; for low-buckled stanene two additional parameters, namely, buckling height and dihedral angle are computed. The calculated morphological parameters are in a good agreement with those reported in the literature
  9. Keywords:
  10. Mechanical Properties ; Continuum Mechanics ; Ab Initio Calculation ; Stanene ; Ideal Strength

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