MNG O

Mng o tp hp im o c xy dng trn

cch m hng ca mt vct t im ny n
im khc trng vi hng ca php tuyn ca
mt mng thc v khong cch ca nhng im
(gi tr tuyt i ca vct) bng vi nghch
o ca khong cch mt mng thc.

Mng tinh th

Mng o
(Imaginary)
-2 2

02

20

-2 0

-2 -2

22

0 -2

2 -2

Crystal Lattice

Reciprocal Lattice
g = 2/d

N d
02

-2 2

-2 0

-2 -2

22

20

0 -2

2 -2

Crystal Lattice

Reciprocal Lattice
g = 2/d

N d
02

-2 2

22

g
20

-2 0

-2 -2

0 -2

2 -2

Crystal Lattice

Reciprocal Lattice
g = 2/d

d
02

-2 2

-2 0

-2 -2

22

20

0 -2

2 -2

Crystal Lattice

Reciprocal Lattice
g = 2/d

00 22

-2
-2 22

-2
-2 00

-2
-2 -2
-2

22 22

22 00

00 -2
-2

22 -2
-2

Crystal Lattice

Reciprocal Lattice
g = 2/d

-2
-2 22

00 22

22 22

d
-2
-2 00

-2
-2 -2
-2

00 -2
-2

22 00

22 -2
-2

Reflection Planes in a Cubic Lattice

Hnh 3.7 cho thy s sp xp im (230) c mang vo tip xc

vi cu Ewald.

Bng cch nh ngha

Do vy

CO

OA

d *( 230)

OA d *( 230) / 2
sin

CO
1/

T nh ngha ca vector o

Suy ra kt qu

d ( 230)

2
2 sin

d *( 230)

d *( 230)

2d( 230) sin

Mi lin h Bragg!

Crystal Lattice

Reciprocal
unit cell

Reciprocal Lattice

c*

Real unit
cell

c*

b*

b*
a
Real unit cell

b
a*

a
a*
Reciprocal unit cell

 Vector mng o mt mng thc tng mg

*
*
*
*
g hkl h b1 k b2 l b3
Chiu di ca vector mng o t l nghch vi khong cch mt mng thc
tng ng

*
hkl

*
1
g hkl
d hkl

Mt tinh th tr thnh im mng o

lun chuyn thnh cu trc mng o
im mng o c trng cho hng v khong cch ca tp hp mng.

M hnh vt l ca tn x tia X
Xem hai sng phng song song tn x n hi t hai
nguyn t A v B cn nhau trong mng tinh th:

incident e

i ( k r t )

Tn x n hi: k k

scattered

f
r

i ( k r t )

f = h s hnh thnh nguyn t

(cng sut tn x ca nguyn t)

 lch pha gia hai sng

i vi cc sng cu tn x t A v B (ca cng mt loi):

A
:

f
r

i ( k r t )

f
rB

i ( k r t )

= v tr thu i vi A

rB = v tr thu i vi B

= v tr ca B i vi A
= hiu s pha gia A v B



k k (k k ) k
Chm pha
t O B

Nhanh pha t
A P

Vct tn x

Tng sng tn x
f j i ( krt j k )
V th sng tn x t nguyn t th j:
j
e
rj

= v tr ca nguyn t th j so vi A
Do sng tn x ton phn im thu l:

all atoms

fj
rj

i
(

k
)
i ( k r t )
j

fj
R

i ( k r t )

i ( j k )

all atoms

i vi mu nh, khong cch tt c rj th tng ng ( R). Do

chng ta thy rng giao thoa cc i v cc tiu gia nhng sng tn x
t n im thu nh vo tng nguyn t. V tr im thu c xc nh

bi vect sng c tn x k v do k..

Tng i vi tt c nguyn t

By gi gi s mt tinh th mng ca n

c 3 vect c bn a, b , c , vi s nguyn t
tng dc theo mi trc M, N, v P, tng
ng:

Do bin ca sng tng hp im thu t l vi:

i ( j k )

M 1 N 1 P 1

i[( ma nb pc )k ]

m 0 n 0 p 0

all atoms

Chng c th c sp xp li:
M 1

e
m 0

P 1
N 1
ima k
inb k

e
n 0

e
p 0

ipc k

e
m 0
M 1

ima k

Tnh tng
Chng ta ch cn tnh
tng bn trong du
ngoc:
By g cng
ca sng tng hp
im thu c
cho bi:

M 1

ima k

m 0

e
m 0

ia k m

1 e
*
1 e

iMa k

t lc ta c:

M 1

iMa k

1 e

ia k
1 e

iMa k

iMa k

2e
e

2 e iak eiak

ia k

2 2 cos Ma k

2 2 cos a k

1 cos Ma k
I

1 cos a k

ia k

1 e
1 e

iMa k

Tnh tng
cos 2 x cos 2 x sin 2 x 1 2 sin 2 x


2 1
1 cos Ma k sin 2 Ma k

Kt qu thu c: I

2 1
1 cos a k
sin 2 a k

Ta c:

Kt qu c cng cng nh cch t nhiu x M khe. Nu M ln ( 108

i vi tinh th v m), khe rt hp, nh cng mu s tin ti 0.
gia hai nh cng bng khng. Nh rng c ba s hng trong
phng trnh cng , nh xy ra khi:

a k 2n1

b k 2n2

So mi lin h ny vi
tnh cht ca vect mng
o:

c k 2n3

Ghkl a 2h

Ghkl b 2k

Ghkl c 2l

n1, n2, n3 s nguyn

iu kin Laue
t li n1n2n3 vi h hkl, ta c:

k Ghkl hA kB lC

iu kin Laue (Max von Laue, 1911)

V th, iu kin cng bng khng trong tia X c tn l vect

tn x k l vect tnh tin ca mng o. Bi v mi im mng o

c k hiu bi hkl tng ng vi h mt mng (hkl), chng ta thy
rng tia X c tn x t mt mng (hkl) chu giao thoa tng cng ch
mt v tr duy nht ca im thu.
Xc nhn th nghim u tin ca nhiu x tia X bi tinh th rn n t
ng nghip tr ca von Laue l Friedrich v Knipping vo nm 1911.
d nh th, von Laue nghing v ton hc hn l phn tch thc nghim
tn x tia X. ng dng thc t cng trnh ca von Laue thng qu n
lc ca thnh vin khc.

T Laue n Bragg

By gi ln ca vector tn x k ph tguc vo gc gia vect sng

ti v vect sng tn x:

d hkl

k
Ti sao l gc 2 ?

Tn x n hi i hi:

k k k

V th t gc vect sng v iu
kin Laue chng ta thy:
a ra nh lut Bragg:

2
4

k 2k sin
sin
hkl
d hkl

2d hkl sin

i vi mi h (hkl) tia X ch
nhiu x mt gc

Din gii sau cng

Khong cch gia hai mt (hkl) l d hkl . Bng cch kim tra chng ta
thy rng khong cch gia hai mt (nh nk nl) l d hkl / n . iu ny c
ngha rng chng ta c th vit iu kin Bragg cho cc mt:

2d hkl / nsin

n 2d hkl sin

n 1, 2, 3,...

Tuy nhin, trong thc t ta cn ch xem gi tr n = 1, bi v n = 2 v

nhng gi tr cao ca mt (hkl) tng ng i vi gi tr n = 1 i vi
mt (nh nk nl), v iu ny l d tha.

d hkl

Cu hi: bn c th thy ngun

gc n gin ca nh lut
Bragg bi yu cu giao thoa
tng cng gia ng dn 1 v
2?

B. H s cu trc Shkl
Chng ta bit rng cng tn x tia X t l vi:

i ( j k )

all atoms

M 1 N 1 P 1

i[( ma nb pc )k ]

m 0 n 0 p 0

tng chy cho ton b cc im mng v chng ta gi s rng ch

c mt nguyn t n mi im mng.
Laue v Bragg nhc chng ta
rng i vi I 0 im thu:

k Ghkl or 2d sin

Nhng nu chng ta c nhiu hn mt nguyn t mi nt mng, chng ta

phi tng tt c cc nguyn t!

H S CU TRC Shkl
Tng s tia X tn x c
tm l:

V th bin tng l:

i ( k r t )

i ( j k )

all atoms

i ( j k )

all atoms

lattice basis

H s cu trc
H s cu trc l tng ca tt
c cc nguyn t c bn:

V tr ca tt c cc nguyn
t c bn c cho bi:

S hkl f j e

i ( j Ghkl )

j u j a v jb wj c

i ( j Ghkl )

S hkl

V d
i vi mng lp phng
n gin vi mt nguyn
t c bn:

Shkl f e

i ( 0)

f I hkl Shkl f 2
2

V th cng tia X khng bng khng i vi tt c cc gia tr (hkl), tu

thuc vo iu kin Bragg, 2d hkl sin m c th biu din.
By gi chng ta bit mng lp phng:

d hkl

a
2

Thay vo v bnh phng hai v

sin 2

Do , nu chng ta bit bc
sng tia X v c th o c gc
mi nh cng nhiu
x xy ra, chng ta c th xc
nh hng s mng nh th no?

sin 2

k l
2

2
4a 2

2 1/ 2

k2 l2

h2 k 2 l 2

V d
Xem mng lp phng tm khi
vi mt nguyn t c bn. Ging
mng lp phng n gin vi hai
nguyn t c bn, nhng nguyn
t v tr [000] v []:

Shkl f e

i (0)

fe

i ( a2 i b2 j 2c k )Ghkl

Vct mng o: Ghkl a 2h Ghkl b 2k Ghkl c 2l

Chng ta nhn:

Shkl f 1 ei (hk l ) f 1 ei ( h k l )
Ch c hai gi tr:

S hkl

2f if h+k+l is even
0

if h+k+l is odd

Kt qu
i vi mt tinh th mng bcc v mt nguyn t c bn, cng tia X
khng bng khng cho tt c cc mt (hkl), tu vo iu kin Bragg, tr
nhng mt h+k+l is l. Do , nh nhiu x s c quan st i vi
nhng mt sau:
(100)

(110)

(111)

(200)

C th xc ng hng s mng :

(210)

(211)

(220)

(221)

sin 2

h2 k 2 l 2

(300)

The Ewald Sphere

im mng o l gi tr ca s truyn xung lng khi phng trnh
Bragg c tha
Khi nhiu x xy ra vect tn x phi bng vi vecto mng o
Nu ngun gc ca khng gian o c t u ki th nhiu x s
xy ra ch i vi nhng im mng nm trn b mt cu Ewald

See Cullitys book: A15-4

Phng trnh Bragg o

n 2 d hkl Sin hkl Sin hkl

2 1 d hkl

d hkl
2

V vng trn ng knh 2/

Xy dng mt gc vi ng knh nh l mt ng huyn v 1/dhkl nh l
cnh : AOP
Gc i din vi cnh 1/d l hkl

*
1
*
g hkl
g hkl

d hkl

Cu trc cu Ewald

Thng tin tinh th lin quang c th hin qua tinh th mng o

Sin hkl

2 1 d hkl

d hkl
2

Cu trc cu Ewald sinh ra hnh nh nhiu x

Bc x lin quan n thng tin c hin th trn cu Ewald

Cu Ewald

Reciprocal Space

Ki

KD

02

Cu Ewald Sphere tip xc vi

mng o (i vi im 41)

01

Phng trnh c tha mn

00

K
10

20

(41)

vi im 41

K = K =g = Diffraction Vector

Cu Ewald tia X

(Cu K) = 1.54 , 1/ = 0.65 1 (2/ = 1.3 1), aAl = 4.05 , d111 = 2.34 , 1/d111 = 0.43 1

Phng php bt

Hnh nn ca tia nhiu x

Phng php bt
Hnh nn nhiu x v cu hnh Debye-Scherrer
Hnh nn khc nhau cho nhiu x khc nhau

Mng c th c thay bng u thu

http://www.matter.org.uk/diffraction/x-ray/powder_method.htm

The 440 reflection is not observed

The 331 reflection is not observed