Computing simulation of defected Bi4Sr4CaCu3Ox structure

Model of the structure for Bi4Sr4CaCu3Ox (4413) High-Tc superconductor is described. Possible models of structures for 4413 with account of the stacking fault formations of insert and subtract types CuCaO2 blocks have been considered. Calculation of the X-ray scattering intensity of (00l) reflections was made for distribution of atoms on line system with ideal consequence location of atoms on the structure 4413 and with stacking faults. Obtained results show a regular shift of peaks in the system with the stacking faults. Reflections with l = 9, 18, 27 are located on exactly positions from ideal package, but diffraction lines with another l are shifted. Shift of peaks oscillate as function of index l. X-ray diffraction patterns of (00l) reflections for different α were calculated, where α is the parameter, which define the concentration of the defects in the crystal. Greater α correspond to greater magnitude of oscillation. The comparing of experimental and calculate data show that the insert additional Ca and Cu layers can lead to obtained shift of peaks in experiment data. (orig.)