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Scat. Inspection of the resulting diffraction pattern (Fig. 5) reveals a much smoother picture of the significant diffuse scattering features. 8) [0 k] Fij (h) = fi (h)e2πihri + fj (h)e2πihri +R fi (h) 2πihR ·e = fi (h)e2πihri 1 + fj (h) 0 0 1 2 [h 0] 3 Fig. 5 Intensities calculated using averaging. scat 40 Simulating experimental data scattering pattern. 3. 1 Complete integration Intensity (arb. units) 1011 1010 109 108 Intensity (arb. units) 107 1010 109 108 107 20 30 40 50 2Θ (degrees) 60 70 Fig.

The purpose of many crystal simulations is, however, the creation of a crystal with defects. If you want to introduce small domains 31 32 Making computer crystals of low-temperature perovskite into a high-temperature host crystal you have to explicitly modify the crystal as outlined in the example. E. Sands, Vectors and Tensors in Crystallography, Dover Publications, Dover, 1995. [2] K. Hradil, E. B. Neder, B. Grushko, F. Frey, Disorder in decagonal Al-Ni-Co investigated by X-ray diffraction and molecular simulations, Extended Abstracts of the Workshop on Aperiodic Structures, Krakow, Poland , 136 (1996).

And the lattice parameters define the corresponding metric. ) which similarly specify points in units of reciprocal lattice parameters, a∗ , b∗ and c∗ . We refer to them as h, k and l. The advantage of this coordinate choice is the fact that Bragg peaks appear at integer values, as we will see later on. Once the structure factor, F (h) is calculated, the scattering intensity is simply computed as I(h) = F (h)F ∗ (h). 5×10 6 3×10 6 Intensity 36 Simulating experimental data 2 106 [0 k] 3 5×10 5 1 0 0 1 2 [h 0] 3 Fig.

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Cisco - Enterprise Voice Update 1109


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