Part-5+XRD(2)+theory(2018)+CP.ppt

# H k l unmixed and hkl odd h k l unmixed and hkl2 odd

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h, k, l   unmixed   and  h+k+l = odd 0 0 h, k, l   unmixed   and (h+k+l)/2 = odd 8f 64f 2 h, k, l   unmixed   and (h+k+l)/2 = even Zinc-blende 0 0 h, k, l   mixed 4(f Zn - i f S 16{(f Zn ) 2 + (f S ) 2 } h, k, l   unmixed  and  h+k+l = odd 4(f Zn -f S 16{(f Zn ) - 2f Zn f + (f S ) 2 } h, k, l   unmixed   and (h+k+l)/2 = odd 4(f Z +f S 16{(f Zn ) +2f Zn f + (f S ) 2 } h, k, l   unmixed   and (h+k+l)/2 = even Quick review of the structure factor calculations   BCC as an example:    In Monday’s class, used (000) and ( ½   ½   ½ ) as primitive                                             lattice positions.   What about using (100) and  ( ½   ½   ½ ) as primitive lattice  positions?     x y z

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Si Structure factor for diamond structure a(Si)=5.4307Å, Cu-K =1.5405Å line h k l d hkl (Å) s i n f S i (1) F h k l 2 (2) p (3) p-L factor (1•2•3) Rel. int. (%) Workshop W 1 2 3 4 5 6 7        (h k l) 1 100 2 110 3 111 4 200 5 210 6 211 7 --- 8 220 9 300    221 10 310 11 311 12 222 13 320 14 321 15 ---- 16 400 410    322 18 411    330   h 2 +k 2 +l 2             Possible (hkl)        :   h+k+l= even   110 200 211 220 310 222 321 400 19.2366 0.213886 27.77112 0.30248 34.796158 0.370461 41.219057 0.427772 47.452496 0.478263 53.807051 0.523911 60.656241 0.565889 68.730021 0.604961 2.337695 1.653 1.349669 1.168848 1.045449 0.95436 0.883566 0.8265 W =           Å   3.306 (BCC)
ASF of W vs sin(theta)/Lambda 0.0 5.0 10.0 15.0 20.0 25.0 30.0 35.0 40.0 45.0 50.0 55.0 60.0 65.0 70.0 75.0 80.0 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 0.90 0.95 1.00 1.05 1.10 1.15 1.20 sin(theta)/Lambda ASF 0.00 74.0 0.10 68.8 0.20 60.4 0.30 52.8 0.40 46.1 0.50 40.5 0.60 36.8 0.70 33.5 0.80 30.4 0.90 27.6 1.00 25.2 1.10 23.0 1.20 21.3 ASF sin( )/ 6 0.213886 0.30248 0.370461 0.427772 0.478263 0.523911 0.565889 0.604961 sin sin 59 53 48 44 42 39 37 36 ASF(W)

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Si Structure factor for diamond structure a(Si)=5.4307Å, Cu-K =1.5405Å line h k l d hkl (Å) s i n f S i (1) F h k l 2 (2) p (3) p-L factor (1•2•3) Rel. int. (%) Workshop W 1 2 3 4 5 6 7        (h k l) 1 100 2 110 3 111 4 200 5 210 6 211 7 --- 8 220 9 300    221 10 310 11 311 12 222 13 320 14 321 15 ---- 16 400 410    322 18 411    330   h 2 +k 2 +l 2             Possible (hkl) W =           Å   BCC:   h+k+l= even   110 200 211 220 310 222 321 400 3.306 2.337695 1.653 1.349669 1.168848 1.045449 0.95436 0.883566 0.8265 19.2366 0.213886 27.77112 0.30248 34.796158 0.370461 41.219057 0.427772 47.452496 0.478263 53.807051 0.523911 60.656241 0.565889 68.730021 0.604961 59 53 48 44 42 39 37 36 3481 2809 2304 1936 1764 1521 1369 1296 12 6 24 12 24 8 48 6
19.2366 0.213886 27.77112 0.30248 34.796158 0.370461 41.219057 0.427772 47.452496 0.478263 53.807051 0.523911 60.656241 0.565889 68.730021 0.604961 LP You may use the formula to compute LP But you do not need to worry about their accuracy. Reading is suffice.

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Si Structure factor for diamond structure a(Si)=5.4307Å, Cu-K =1.5405Å line h k l d hkl (Å) s i n f S i (1) F h k l 2 (2) p (3) p-L factor (1•2•3) Rel. int. (%) Workshop W 1 2 3 4 5 6 7        (h k l) 1 100 2 110 3 111 4 200 5 210 6 211 7 --- 8 220 9 300    221 10 310 11 311 12 222 13 320 14 321 15 ---- 16 400 410    322 18 411    330   h 2 +k 2 +l 2             Possible (hkl) W =           Å   BCC:   h+k+l= even   110 200 211 220 310 222 321 400 3.306 2.337695 1.653 1.349669 1.168848 1.045449 0.95436 0.883566 0.8265 19.2366 0.213886 27.77112 0.30248 34.796158 0.370461 41.219057 0.427772 47.452496 0.478263 53.807051 0.523911 60.656241 0.565889 68.730021 0.604961 59 53 48 44 42 39 37 36 3481 2809 2304 1936 1764 1521 1369 1296 12 6 24 12 24 8 48 6
Theta vs. Intensity for W 0.0 20.0 40.0 60.0 80.0 100.0 120.0 0.0 20.0 40.0 60.0 80.0 100.0 120.0 140.0 160.0 2

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Class Business: Nov 26 (M) • No class business • Today’s lecture  Chapter-5(5): Diffraction theory  Peak intensity calculations • Do HW4;  Critical to the final exam!    Chapter 5(5) Intensity calculation-1
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• Fall '12
• p
• Diffraction, Neutron diffraction, X-ray scattering techniques

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