Defects in solids

Different kinds of defects (vacansies, interstitials, impurities, dislocations) are always inevitably exist in the crystal lattice. Their character, concentration and mobility will affect on the crystalline and electronic structure and hence on the macroscopic parameters of materials, such as electronic transport and optical properties. Importance of the dependence of defect concentration and mobility on the environmental conditions should never be underestimated when developing a model of processes in crystals. The folloing information on defect properties can be obtained from atomistic modeling:

  • defect formation energies
  • defect complexes and defect aggregation mechanisms
  • charging of defects
  • diffusion properties of impurities in solid matrixes and self-diffusion
  • dislocation and crystallographic shear energies

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