Determination of stacking ordering in disordered close-packed structures from pairwise correlation functions.

It is shown how to reconstruct the stacking sequence from the pairwise correlation functions between layers in close-packed structures. First, of theoretical interest, the analytical formulation and solution of the problem are presented when the exact pairwise correlation counts are known. In the second part, the practical problem is approached. A simulated annealing procedure is developed to solve the problem using as initial guess approximate solutions from previous treatments. The robustness of the procedure is tested with synthetic data, followed by an experimental example. The developed approach performs robustly over different synthetic and experimental data, comparing favorably with the reported methods.

On the algebra of binary codes representing close-packed stacking sequences.

A systematic use of binary codes derived from the Hagg symbol are used to study close-packed polytypes. Seitz operators acting over the corresponding binary codes are defined and used. The number of non-equivalent polytypes of a given length are calculated through the use of the Seitz operators. The same procedure is applied to the problem of counting the number of polytypes complying with a given symmetry group. All counting problems are reduced to an eigenvector problem in the binary code space. The symmetry of the binary codes leads to the different space groups to which polytypes can belong.