结晶学 chap5_Crystal Diffraction.ppt

Centric case with non-anomalous scatterers Centric case with anomalous scatterers NA : No. of atom types in an asymmetric unit NE : No. of symm. elements of the space group Considering nuclear thermal vibration Systematic Absences Relationship between Fhkl ρuvw * The Bragg approach to diffraction is to regard crystals as built up in layers or planes such that each act as a semi-transparent mirror. The derivation of Bragg‘s Equation is shown in the following figure. Crystal Diffraction Bragg‘s Equation 2d sin? = n? d l ? ? Bragg Diffraction Structure Factor Calculation 90? 180? 270? 360? 450? 540? 90? 180? 270? 450? 540? 90? 180? 270? 360? 450? 540? 0 0 0 X1 ? f1cos? X2 ? f2cos? Xtotal ? (f1?f2)cos? ? ? ? X1 X2 Xtotal f1 f2 P1 P2 f1 f2 ? ? Resultant 90? 180? 450? 90? 180? 270? 450? 90? 180? 360? 450? 0 0 0 ? ? ? X1 X2 Xtotal 540? 540? 540? 360? X1 ? f1cos(???1) X2 ? f2cos(???2) f1 f2 ?F ? f1 P1 ? f2 ? P2 ?1 ?2 Resultant Combination of Wave Direction (h, k, l) Amplitude ?F?hkl Phase ? Xtotal ? f1cos(???1) ? f2cos(???2) cos? (f1cos?1 ? f2cos?2) ? sin? (f1sin?1 ? f2sin?2) Let Xtotal ? ?F? cos(? ? ?) ? ?F? cos? cos? ? ?F? sin? sin? f2sin?2 f1sin?1 A’ f2sin?2 f1sin?1 ?F? f2 f1 ?1 ? ?2 B’ F ? A’ ? iB’? ?F? ei ? Direction ? (nhkl) Amplitude fi Phase ?i (A)2 ? (B’)2 ? ?F?2cos2? ? ?F?2sin2? ? ?F?2 Structure Amplitude (Factor) Detector R X1 rn S0 S X2 2θ Pathlength difference bet. atom n at rn and the origin at 0 Electric field at rn : Electric field at P (defection)： E0 : electric field amplitude of the incident beam at rn Fh If centrosymmetric and no anomalous scatter: Bh=0; α=0 orπ ? Ah Bh ?h Z pt. charge atomic sphere (fixed atom at ri) T=0K with thermal vibration T as function of B : Thermal parameter B = 0 B 0 Ri : sym. operator h : (h, k, l) xj : (xj, yj, zj) if then when at (000) thermal vibration ? electron density smearing if isotropic ? spherically symmetric As a point