The Monte Carlo simulation of random stacking faults in close-packed structures

Abstract

A new approach to the estimation of the concentration of random stacking faults in close-packed structures (and also multilayers) is presented. It is based on the Monte Carlo computer simulation of the arrangement of stacking faults in a crystal, given by an appropriate h-k sequence. Thus the corresponding intensity (structure-factor) distribution along the streaked reciprocal-lattice rows may be calculated from nearly the same expression as for a perfect multilayer structure. In particular, good agreement is observed with the computations on the basis of the intensity equations derived for several particular cases. Some peculiarities in the diffracted intensity distribution of crystals with multilayer structures containing random stacking faults of different types, or having different dimensions of the hexagonal unit cell, are pointed out.

Structure of GaSb layers grown on (111) GaAs surfaces

“…The system of coordinates that includes the ͓112͔ q x direction and the [111] q z direction is typically used in studies of the stacking disorder in crystals. 6 In facecentered-cubic crystals the close packed planes are (111) and their stacking can be altered, for example, by the introduction of stacking faults. The possible configurations of these faults and the theory of the x-ray scattering from onedimensional examples have been discussed elsewhere, for example, in a Ref.…”

Investigation of one‐dimensionally disordered structures of AIIBVI crystals by Monte Carlo technique III. 4H structure with different kinds of stacking faults

“…The layer sequences are 'grown' in the computer, layer by layer, using a random number generator; faults are introduced in a sequential manner, i.e., from one end of the stuck of layers towards the other. Intensity distribution along 10.L row within the range −0.6≤ L/N≤ 0.6, is computed (following Nikolin and Babkevich approach [56]) as an average intensity distribution scattered from all the systems in the ensemble.…”

“…The diffraction intensity distributions from ODD structures can be easily calculated due to development of straightforward computer modelling technique [54][55][56]. The value of the technique in the calculations of diffraction intensity distributions from the disordered 3C and 2H structures and from the intermediate states of phase transitions, from parent 3C and 2H structures, was demonstrated in Part One and Part Two of this series [57,58].…”

Kinetics of the 3C-6H polytypic transition in 3C-SiC single crystals: A diffuse X-ray scattering study

“…This direction contains all information regarding the stacking sequence of close-packed structures and is commonly used to monitor polytypic transitions. 25 The intensity distribution along the [10L] h direction is extracted from the RSM for each sample and for each orientation of the sample (i.e., with either the [110] or the [1][2][3][4][5][6][7][8][9][10] parallel to the incident beam and with either the upper or the lower side exposed to the incident beam). These [10L] h -scans are then simulated with a numerical model in order to extract the polytype volume fraction and the level of transformation.…”