Abstract
The 180 $$^{\circ }$$ twin boundary (stacking fault) is investigated in the hexagonal close-packed (hcp) lattice. It is shown that the interatomic interaction between neighbors within the boundary lowers symmetry as compared with that in hcp phase. An initial spherical form (hcp phase) is elongated along the shift direction of the atomic planes inside the boundary. We find the wave functions of the helium atom for (i) the spherical oscillator (within the hcp phase) and (ii) an anisotropic one (inside the boundary). To estimate the parameters of the thermodynamic potential we apply the model of spheres and ellipsoids for the isosurfaces of the probability. Method of the successive approximations is applied for the self-consistent description of the distorted wave functions of atoms. It is shown that the quantum behavior of the boundary atoms causes the following effects: (i) increasing of degree of overlap of the atomic wave functions within the twin boundaries, (ii) increasing of the quantum diffusion inside the twin boundaries, (iii) decreasing of energy and broadening of the boundary in comparison with the classical case.
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