A COMPUTER-SIMULATION APPROACH FOR THE CALCULATION OF DIFFUSE INTENSITY DISTRIBUTIONS FROM CRYSTALS UNDERGOING THE 2H TO 6H TRANSFORMATION BY LAYER DISPLACEMENT MECHANISM
Vk. Kabra et D. Pandey, A COMPUTER-SIMULATION APPROACH FOR THE CALCULATION OF DIFFUSE INTENSITY DISTRIBUTIONS FROM CRYSTALS UNDERGOING THE 2H TO 6H TRANSFORMATION BY LAYER DISPLACEMENT MECHANISM, Acta crystallographica. Section A, Foundations of crystallography, 51, 1995, pp. 329-335
Limitations of the Markovian chain approach for the calculation of dif
fuse intensity distributions from crystals undergoing the 2H to 6H tra
nsformation by non-random insertion of layer displacement faults are p
ointed out. A computer simulation approach for the numerical computati
on of the diffuse intensity disributions in such situations is present
ed. The numerically computed intensity distributions along diffuse str
eaks, obtained by taking Fourier transforms of the pair correlations d
etermined from simulated configuration corresponding to the intermedia
te states of transformation, show marked departures from those obtaine
d analytically using the Markovian chain approach. Explanations for th
is discrepancy are advanced.