A computer simulation approach for the calculation of diffuse intensity distributions from crystals undergoing the 2H to 6H transformation by layer displacement mechanism

Limitations of the Markovian chain approach for the calculation of diffuse intensity distributions from crystals undergoing the 2 H to 6H transformation by non-random insertion of layer displacement faults are pointed out. A computer simulation approach for the numerical computation of the diffuse intensity disributions in such situations is presented. The numerically computed intensity distributions along diffuse streaks, obtained by taking Fourier transforms of the pair correlations determined from simulated configuration corresponding to the intermediate states of transformation, show marked departures from those obtained analytically using the Markovian chain approach. Explanations for this discrepancy are advanced.