Tensor Maps for Molecular Structures of Semiconductors

(Nonlinear Finite Element Method and Molecular Dynamics)

The main field of our interest concerns the phenomena coupled with a nonlinear elastic behaviour of crystal structure. We use our own programs and subroutines (Fortran, C++, OpenGL) developed in terms of the continuum (FEM) and atomistic (MD) physics. Many of them we implement to the FE solver (FEAP) to solve a respective (initial-) boundary-value problem.


Fields of interest

Residual stresses

  • induced by crystal defects in anisotropic structures (dislocations, GBs, crystal growth on a surface with orientation defects),
  • induced by nonhomogeneous chemical distribution (islands, quantum wells , quantum wires),
  • interfacial surface stresses  induced by crystal defects.


Molecular Dynamics and Statics

  • applied to the determination of equilibrium configurations of atoms in heterostructures.

Diffusion

  • induced by stress field (so-called stress diffusion),
  • induced by osmotic forces,
  • and surface diffusion - self-assembling processes in heterostructures.

Piezoelectricity

  • effects and electric potential distribution in self-stressed heterostructures.

Magneto-elasticity

  • in self-stressed heterostructures.

Thermo-elasticity

  • in epitaxial layers,
  • and description of the temperature effect induced by elastic deformation.

Other problems coupled with crystal elasticity

  • e.g. inverse piezo-elastic effect.

Back