结构因子的计算1 ·简单点阵 H2+K2+L2之比： 一任意HKL 1:2:3:4:5:6:8:9:10:11:12:13:14:16:. ·体心点阵(A2 structure) -H+K+L=2n-1,× -H+K+L=2n,V 1Fw2=FFw=[∑”i,cos2πx,+y,+,)f H2+K2+L2之比： +[∑j,sin2zx,+y+,) 2:4:6:8:10:12:14:16:18.. 16
结构因子的计算1 • 简单点阵 – 任意HKL • 体心点阵(A2 structure) – H+K+L=2n-1, – H+K+L=2n, 2 1 2 1 2 * sin 2 ( ) cos2 ( ) n j j j j j n j hkl hkl hkl j j j j f h x k y lz F F F f h x k y lz 16 H2+K2+L2之比： 2: 4: 6: 8: 10: 12: 14: 16: 18… H2+K2+L2之比： 1: 2: 3: 4: 5: 6: 8: 9: 10: 11: 12: 13: 14: 16:…
Intensity 100- 901 CsCl:Pm-3m a=0.431nm -10 0 10 40 50 70 80 90100110120 130 140 150 160 170 180 2-theta =1.9373A Cscl(Sim) Observed Reflections Intensity 1001 观 bcc-Fe:Im-3m 00 a=0.287nm 00 -10 0 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 2-theta Fe (Sim) Observed Reflections
17 CsCl: Pm-3m a=0.431nm bcc-Fe: Im-3m a=0.287 nm =1.9373 Å
Intensity 100 90 CsCl:Pm-3m a=0.431nm -10 0 10 40 50 70 80 90 100110120130 140 150 160 170 180 2-theta =1.9373A Cscl (Sim) Observed Reflections 100 90 bcc-Fe:Im-3m a=0.431nm 000 假设 。 10 0 10 20 30 0 0 60 70 80 90 100 110 120 130 140 150 160 170 180 2-theta 18 Fe (Sim) Observed Refections
18 CsCl: Pm-3m a=0.431nm bcc-Fe: Im-3m a=0.431 nm 假设 =1.9373 Å
结构因子的计算2 ·面心点阵(A1 structure) 一H,K,L,奇偶混合× -H,K,L,全奇/全偶V H2+K2+L2之比： 3:4:8:11:12:16:19:20.. Fu=Far i cos2r(hx,+hy) +[∑”j,sin2πhx,+,+,) 19
结构因子的计算2 • 面心点阵(A1 structure) – H, K, L, 奇偶混合 – H, K, L, 全奇/全偶 2 1 2 1 2 * sin 2 ( ) cos2 ( ) n j j j j j n j hkl hkl hkl j j j j f h x k y lz F F F f h x k y lz 19 H2+K2+L2之比： 3: 4: 8: 11: 12: 16: 19: 20…
fcc-Ni (Fm3m) 2hea-3361■d-2579nt-499569 57467 -Ni E 28734 200 220 (311) 0 5 10 20 20
fcc-Ni (Fm3m) (111) (200) (220) (311) 2 20