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1

Incident beam
Diffraction X rays
X-ray detector
Crystalline
solid
Lead screen
10,000-
40,000 volts
X-ray tube
source
X rays
2

Trong s cc phng php vt l nghin cu cu to, phng
php nghin cu cu trc bng tia X (tia Rnghen) l phng
php quan trng v hiu qu nht v n cho php xc nh v tr
ca cc nguyn t trong t bo c bn, tc l xc nh c
di lin kt v gc lin kt.

i tng nghin cu rng ri: protit, phc cht, phn t ADN,
ARN, cc khong vt, cc loi vt liu l i tng ca nh
ha hc, sinh hc, vt l hc, vt liu hc, a cht hc

Phn tch cu trc bng tia X gm 2 giai on.

Giai on 1 l xc nh cc thng s ca mng tinh th, tnh i
xng ca mng tinh th v mt s d kin khc c lin quan.
Giai on 2 l xc nh ta ca cc nguyn t trong khng
gian tinh th, di lin kt, gc gia cc lin kt.
1. M u
3
Tia X v tia gama
- Ging nhau: u l cc bc x in t c bc sng ngn,
nng lng ln.
- Khc nhau: Tia X thng c to ra trong qu trnh tng tc
gia mt chm tia electron vi cc electron ca nguyn t, tia
c sinh ra bi s thay i bn trong ht nhn nguyn t.
2. S lc v tia X
4
Cc thng s v tia X
Tia X l cc bc x in t sng ngn c sinh ra bi s
bn ph cc bia kim loi bng cc chm electron nng lng
cao hoc c to ra trong qu trnh chuyn dch electron
obital bn trong (obital d hay f) ca nguyn t.
Nng lng: 200eV - 1MeV
Bc sng: 10
-5
- 100
Bc sng thun tin cho nghin cu nhiu x tia X l 0.1 -
25 (khong cch gia cc nguyn t trong tinh th ~ 2)
2. S lc v tia X
5
Wilhelm Conrad Rntgen tm ra tia X vo nm 1895. Nm 1901
ng c trao gii Nobel Vt l. Nm 1995 cng ty German
Federal Mail pht hnh con tem tng nh n cng lao ca W.
C. Rntgen.
Lch s pht hin tia X
2. S lc v tia X
6
Tia X c to ra bng cch bn
ph mt chm electron vo mt bia
kim loi (<1% nng lng tia
electron chuyn thnh tia X).
Tinh th kim loI Be trong sut i
vI tia X (do c t electron trn mi
nguyn t) nn c lm ca s
ca ng phng tia X.
Trong mt s trng hp, ngi ta
cn s dng cc ngun ng v
phng x.
Nc lm lnh
Bia kim
loi
Si t
Wonfram
Dng t
nng si t
ng chn
khng
Pha ri
Tia X
Ca s bng Be
Ni t
in
cao th
2. S lc v tia X
Phng php to tia X
7
Ph pht x tia X c chia lm 2 loi l ph lin tc v ph vch.
Ph lin tc xut hin khi th t ln ng pht tia X nh hn th
kch thch. Khi , nng lng (ng nng) ca cc electron cha
m xuyn vo cc lp K, L, M nm su bn trong, do
mt phn nng lng chuyn thnh nhit nng lm nng i m
cc, phn cn li chuyn thnh nng lng bc x in t (tia X).
Khi tng dn th V t ln ng pht tia X t n mt gi tr no
, trn ph s xut hin mt s vch c cng ln r rt,
ngha l xut hin ph vch. Th bt u xut hin ph vch gi
l ngng kch thch V
kt
.
3. Ph pht x tia X
8
Ph vch xut hin khi in th p t ln ng pht tia X ln hn
ngng kch thch.
Khi , nng lng ca electron ln m xuyn vo cc lp
electron st ht nhn (cc lp K, L, M), lm bt cc electron
cc lp ny ra khi nguyn t, to nn trng thi kch thch, trong
cc lp K, L, Mkhuyt cc electron.
Cc trng thi kch thch ny khng bn, hu nh ngay lp tc cc
electron cc lp bn ngoi s nhy vo chim cc ch khuyt,
qu trnh km theo s gii phng ra mt nng lng di dng
sng in t (tia X).
Thc nghim cho thy ph pht x tia X thng gm 2 vch c
cng mnh l K v K.
3. Ph pht x tia X
9
Ph tia X lin tc
Mi quan h gia gii hn sng ngn v th tng tc
(nm) = 1.24/kV (?)
(trong kV = kilovolts)
nh hng ca th tng tc ti bc sng gii hn.
Nu ton b ng nng ca
electron c chuyn thnh
nng lng tia X, ta c
phng trnh:
eV = hc/
Thay cc hng s vo biu
thc trn ta c:
(nm) = 1.24/kV
3. Ph pht x tia X
10
Ph vch tia X
Electron ti c nng lng ln lm bt
mt electron lp trong v lm nguyn t bia
b kch thch vi mt l trng.
Khi l trng ny c lm y bi 1 electron
lp ngoi th 1 photon tia X c pht ra.
Cc photon ny c nng lng bng hiu
hai mc nng lng v c trng cho kim
loi c lm bia.
Ph ca cc photon ny l cc pic nt chng
ln ph lin tc.
Th tng tc ch lm thay i gii hn bc
sng ngn ca ph lin tc, khng lm thay
i bc sng vch c trng.
Cng ca vch c trng ph thuc vo
th tng tc v cng dng ca ng pht
3. Ph pht x tia X
11
K hiu vch tia X c trng
Nu l trng lp K v c lm y bi mt electron trn lp
L, M, th ta c dy vch Ko, K|,
Nu l trng lp L v c lm y bi mt electron trn lp
M, N, th ta c dy vch Lo, L|,
3. Ph pht x tia X
12
K hiu vch tia X c trng
C hai vch Ko l Ko1 v Ko2 rt xt
vi nhau v c cng t l 2:1.
T l cng
Ko1: Ko2: K | = 10:5:2
3. Ph pht x tia X
13
Gi tr bc sng vch tia X c trng
c cc tia X vi khc nhau, ngi ta dng cc kim loi khc
nhau lm anot. Mi quan h gia , X c m t bi nh lut
Moseley: 1/ = R(Z-1)
2
(1-1/n
2
)
: bc sng; R = 109737 hng s Rydberg; Z: s hiu nguyn
t; n l mt s nguyn, n = 2, 3 i vi vch Ko v K| tng ng
Nguyn t Z Ko1 (nm) Ko2 (nm) K| Ngng V
Cr 24 0,228970 0,229361 0,208487 5950
Fe 26 0,193736 0,193998 0,193604 7100
Co 27 0,179026 0,179285 0,178897 7700
Ni 28 0,165791 0,166175 0,1500 8300
Cu 29 0,154184 0,154439 0,1544056 9000
Mo 42 0,071073 0,071359 0,070930 20000
Ag 47 0,055941 0,056380 0,0497 25600
3. Ph pht x tia X
14
Khi tia X i vo mi trng vt liu s c cc hin tng: S
khuych tn, Hiu ng quang in, Pht hunh quang v S to
thnh cp electron - positron. Kt qu l cng tia X gim
dI = -Idx I = I
o
exp(-x)
I
o
v I l cng tia ti, tia l; x l b dy ca vt liu; l h s
hp th
4. Ph hp th tia X
15


Ph hp th tia X
Nhn vo ph hp th tia X ta thy:
Khi bc tia X sng gim (nng lng
tng) th kh nng m xuyn ca tia X
tng dn, hp th gim dn.
Khi gim n mc tia X c th m
xuyn vo cc lp electron trong cng
(K, L, ) v lm bt cc electron ca
cc lp ny th hp th tng t
ngt. y chnh l bin hp th.
Khi vt qu bin hp th, hp th gim dn v nng lng
ca tia X qu ln, tia X c th m xuyn qua mi trng vt liu
m khng b hp th.
4. Ph hp th tia X
16
Tia X n sc
Dng tm kim loi c bin hp th thch hp hp th bc x K|
v cho bc x Ko i qua
Bc x Vt liu lc dy (mm) truyn qua
ca Ko (%)
Cr - Ko V 0,018 50
Fe - Ko Mn 0,016 46
Cu - Ko Fe 0,018 44
Cu - Ko Ni 0,021 40
Mo - Ko Zn 0,108 31
Dng b n sc tinh th: Mt tinh th bit nh hng sao cho
ch nhiu x tia Ko m khng nhiu x tia K|.
4. Ph hp th tia X
17
Tia X n sc
Trong nghin cu nhiu x tia X thng s dng tia Ko ca ca
cc kim loi khc nhau (c bit l kim loi Cu). V cc vch Ko c
nng lng ln, khng b hp th bi vt liu nghin cu, n
sc cao.
Bin hp th ca
Ni i vi ph pht
x ca Cu.
4. Ph hp th tia X
18
Phng trnh dng hm sin
Sng tun hon theo thi gian:


| = Asin(et + ) vi



Sng tun hon trong khng gian:


| = Asin(kr + ) vi
A: Bin sng
tn s gc e = 2tf = 2t/T
T l chu k theo thi gian; f l tn s
: l lch pha
A: Bin sng
S sng k = 2t/
: l chu k trong khng gian-bc sng
: l lch pha
5. Phng trnh hm sng
19
Phng trnh dng hm phc
Sng tun hon trong khng gian:



| = Ae
ikr
vi


Cng thc le:

| = Ae
io
= A(coso + i.sino)


A: Bin sng
k: vect sng c chiu l chiu truyn sng,
|k| = 2t/
: chu k trong khng gian-bc sng
r: vect ta
Sng chuyn ng (sng phng) c biu din bng mt vect k.
Nng lng ca sng t l thun vi bnh phng ca |k|.
5. Phng trnh hm sng
20
Nh bit: cc ht vi m l cht lng tnh sng ht

Tnh ht: biu din tnh cht gin on ca vt cht. Khi ht
chuyn ng th n mang theo mnh c nng lng v khi
lng

Tnh sng: biu din tnh cht lin tc ca vt cht. Khi ht
chuyn ng th n ch mang theo nng lng m khng
mang khi lng

Trong chng ny chng ta s xt hin tng tinh th lm
nhiu x bc x tia X. Tuy nhin cc kt qu thu c cng
c th dng chung cho nhiu x electron, ntron,
6. Nhiu x tia X
21
Phn x; tn x; giao thoa?

Phn x: Tia ti b phn x bi mt mt phng; gc ti bng
gc phn x; nng lng cng nh bc sng khng thay i

Tn x: Tia ti va chm vi mt im vt cht no ; im
vt cht ny tr thnh mt ngun bc x th cp pht bc x
(tia tn x) ra cc hng khc nhau. Tia tn v tia ti c nng
lng c th bng nhau (tn x n hi) hoc khc nhau (tn
x khng n hi).

Giao thoa: L hin tng cng hp sng. C giao thoa tng
cng (cc sng ti cng pha) v giao thoa trit tiu (cc
sng ti ngc pha)
6. Nhiu x tia X
22
Nhiu x l g, c hai cch hiu:
Tp hp cc phn x c bit t mt h mt phng nguyn t
song song trong tinh th m bo iu kin giao thoa tng cng.
Tp hp cc tn x n hi c bit t cc im khc nhau ca
tinh th m bo iu kin giao thoa tng cng
Kt qu: Thu c cc
chm tia nhiu x theo
cc hng xc nh, c
trng cho tinh th. Cc tia
nhiu x ny c th c
ghi li di dng nh
nhiu trn phim hoc
c v thnh gin
nhiu x.
6. Nhiu x tia X
23
u

sin 2

=
n
d
Hin tng nhiu x tia X c
quan st u tin bi Max Von
Laue (1879 1960, gii thng
Nobel Vt l nm 1914) vo nm
1912

Hin tng nhiu x tia X c
gii thch bi hai cha con gia
nh Bragg nm 1913
(Wiliam Henry Bragg (cha), 1862-1942,
v Wiliam Lawrence Bragg (con), 1890-
1971, hai nh vt l ngi Anh, gii
thng Nobel vt l nm 1915)
6. Nhiu x tia X
24
iu kin nhiu x tia X nh lut Bragg
Cc tia X khng thc s b
phn x m chng b tn
x, song rt thun tin nu
xem chng l b phn x.
Mi mt phng nguyn t
phn x sng ti c lp
vi nhau v c coi l
mt phn x.
Tia nhiu x c coi l tia
phn x.
iu kin nhiu x: n = 2dsinu.
l bc sng tia X ti; d l khong cch gia cc mt phng trong
h mt phng song song; u l gc phn x; n l bc phn x.
6. Nhiu x tia X
25
Ch nhng h mt phng
song song tha mn nh
lut Bragg mi cho chm
tia nhiu x c th quan st
c.
Mun tha mn l Bragg
phi c s 2d, m trong
tinh th d c nn ch thy
hin tng nhiu x tia X
(khng thy hin tng
nhiu x ca nh sng nhn
thy v tia (?))
Mt mt phng ch phn x mt phn rt nh chm tia X ti, v nu
khng th mt phng u tin phn x ht, s khng cn g cc
mt phng sau phn x v nh vy s khng c hin tng giao thoa.
6. Nhiu x tia X
26
H mt phng phn x c
th l bt k mt h mt
phng no ca tinh th, do
trong tinh th c rt
nhiu h mt phng phn
x khc nhau. (ch khng
nhm ln gia mt phng
phn x vi mt ngoi ca
tinh th)
Bn cht ca tia ti c th
khc nhau (tia X, ntron,
electron, ..). Cc tia ny
cng khng nht thit ri t
ngoi vo tinh th m c
th nm ngay trong tinh th.
6. Nhiu x tia X
27
nh lut Bragg ch l h qu
ca tnh tun hon tnh tin
ca mng tinh th,nn khng
ph thuc vo nn tinh th. S
nguyn t ca nn tinh th ch
quyt nh cng tng
i ca chm tia nhiu x
cc bc n khc nhau.
Trong hu ht cc trng hp, bc phn x th nht (n = 1)
c s dng, v nh lut Bragg c vit:
= 2dsinu
Khi n > 1, cc phn x c gi l phn x bc cao.
6. Nhiu x tia X
28
Nhc li mt s kin thc v mt phng
Bn bao gi t hi, trong h lp
phng, h mt phng c ch s Miller
(010) v h mt phng c ch s Miller
(020) khc nhau iu g cha....
D dng thy rng hai h mt phng (010)
v (020) song song vi nhau nhng c
khong cch khc nhau. H mt phng
(010) c khong cch ngn nht gia cc
mt phng l d
(010)
= 1; trong khi h mt
phng (020) c khong cch ngn nht
gia cc mt phng l d
(020)
= .
6. Nhiu x tia X
29
Mt cch tng qut, cc mt phng (hkl) v (nh nk nl), vi n
nguyn, l song song vi nhau nhng khong cch gia cc
mt (nh nk nl) bng 1/n khong cch gia cc mt (hkl)
d
(nh nk nl)
= d
(hkl)
/n
T by gi tr i, ta k hiu (HKL) thay cho (nh nk nl). Nh
vy, cc ch s h, k, l khng c c s chung, nhng H, K, L
th li c.
V d, trong tinh th MgO, khong cch gia cc mt (200) l
0,2106 nm, khong cch gia cc mt (400) l 0,1053 nm.
Nhc li mt s kin thc v mt phng
6. Nhiu x tia X
30
Tr li vi iu kin nhiu x Bragg
Ta c: n = 2d
(hkl)
.sinu
Khi n = 1: = 2d
(hkl)
.sinu
Khi n>1, ta c th vit li:
= 2(d
(hkl)
/n).sinu = 2d
(HKL)
.sinu
Nh vy, phn x ca h mt (nh nk nl) c th c coi l phn x
bc n ca h mt phng (hkl) v ngc li. n gin trong cc
trng hp ta c th vit l:
= 2d
(HKL)
.sinu
Trong qu trnh khai thc gin nhiu x tia X, ngi ta i tm cc
ch s (HKL) thay v tm cc ch s (hkl).
6. Nhiu x tia X
31
Ch :
nh lut Bragg ch l iu kin cn song cha cho nhiu
x bi tinh th. iu kin ny ch hon ton ng i vi cc
mng ch c cc nguyn t nh. i vi cc mng cn
c cc nguyn t nm ti v tr khc (tm mt, tm khi) s
c hin tng mt i mt s tia nhiu x.
i vi mng lptk: ch c cc
mt (HKL) vi tng H+K+L l
mt s chn th mi cho tia
nhiu x
i vi mng lptm: ch c cc
mt (HKL) vi H, K, L phi l
chn c hoc l c th mi cho tia nhiu x.
6. Nhiu x tia X
32
Tt c cc tia nhiu x quan st c u tun theo iu kin
Bragg nhng c nhng phn x tun theo iu kin Bragg li
khng th quan st c (tc l c cng bng 0).
gii thch iu ny, ta coi tia nhiu x l tp hp cc tia tn
x gy ra bi cc im ch khng phi l cc tia phn x gy
ra bi cc mt na.
Ta cn phi xt ln lt:
- S tn x bi cc electron trong mt nguyn t.
- S tn x bi mt nguyn t c lp.
- S tn x bi cc nguyn t trong mt n v.
7. Cng tia X nhiu x
33
Tn x bi mt electron
J.J. Thomson chng minh c rng: cng tia X tn x
bi mt electron ti khong cch r k t electron c in tch e
v khi lng M c cho bi cng thc:
2 sin
c M r
e
. I I
2
4 2 2
4
o
=
I
o
cng tia x ti
c tc nh sng trong chn khng
2u - hng tn x
I
o

I
e
2u

7. Cng tia X nhiu x
34
Tn x bi mt nguyn t
Cng tia X tn x bi ht nhn l rt nh, b qua.
Sng tn x ton phn ca nguyn t bng tng cc sng tn x
ca cc electron trong nguyn t . Do cc sng thnh phn c
cc pha khc nhau nn cng tn x tng cng khng n gin
l bi s ca cng sng thnh phn m l ph thuc vo
hng tn x.
T s f theo cng thc di y c gi l tha s tn x nguyn
t:
bin sng tn x bi mt nguyn t
f =
bin sng tn x bi mt electron
7. Cng tia X nhiu x
35
Tn x bi mt nguyn t
0
2
4
6 8
10
10
20
30
f
Cu

f
Al

f
O

sin
nm
-1

Gi tr f ph thuc v u v . Khi
u = 0 th f = Z (tng s electron)
nhng f gim khi u tng v
gim.
th f l mt hm ca (sinu)/,
i vi Cu, f gim t 29 khi
(sinu)/ tng.
7. Cng tia X nhiu x
36
Nhiu x bi mng c s
lch pha gia hai sng tn x
bi hai nguyn t B(u,v,w) v
A(0,0,0) i vi phn x (hkl) l:
| = 2t(hu+kv+lw)
Phng trnh sng t A:
A
= f
A
.e
ikx
Phng trnh sng t B:
B
= f
B
e
i(kx+ |)
= f
B
.e
i|
.e
ikx
Bin ca sng tn x bi cc nguyn t trong mt n v i
vi phn x (hkl) bng:
I
o

B
(hkl)

I
A

=
+ +
n
j
j j j j
lw kv hu i f
1
)] ( 2 . exp[ . t
F
(hkl)
= f
1
.exp(i|
1
) + f
2
.exp(i|
2
) + . =
7. Cng tia X nhiu x
37
Nhiu x bi mng c s
F c gi l tha s cu trc
Cng tia nhiu x t l thun vi |F
(hkl)
|
2
.
Cc phn x c F = 0 s c cng bng 0 phn x b cm
Phng trnh ny p dng cho mi mng tinh th. Cho php xc
nh nhng phn x (hkl) no mc d tha mn iu kin Bragg
nhng khng quan st c.

=
+ +
n
j
j j j j
lw kv hu i f
1
)] ( 2 . exp[ . t
F
(hkl)
= f
1
.exp(i|
1
) + f
2
.exp(i|
2
) + .) =
7. Cng tia X nhiu x
38
Tha s cu trc mng lp phng g
Nh vy, F khng ph thuc vo h, k, l, c ngha l mi phn x
mt khi ( tha mn iu kin Bragg) u xut hin trn gin
nhiu x.
Cc phn x l:


(100), (110), (111), (200), (210), (211), (220), (300), (221), (310),
Xt mt c s ch gm mt nguyn
t v tr (0,0,0).
Thay vo biu thc tnh F:
F = f.exp(i.2t.(0)) = f
7. Cng tia X nhiu x
39
Tha s cu trc mng lptk
h+k+l l s chn th F = 2f quan st c
h+k+l l s l th F = 0 khng quan st c
Cc phn x quan st c:


(100), (110), (111), (200), (210), (211), (220), (300), (221), (310),
Xt mt c s gm mt nguyn t v
tr (0,0,0) v mt nguyn t (1/2,1/2,1/2).
Thay vo biu thc tnh F:
F = f.[1+e
i.t.(h+k+l)
]
7. Cng tia X nhiu x
40
Tha s cu trc mng lptm
h, k, l cng chn hoc cng l th F = 4f quan st c
h, k, l l hn hp th F = 0 khng quan st c
Cc phn x quan st c:


(100), (110), (111), (200), (210), (211), (220), (300), (221), (310),
Xt bn nguyn t v tr (0,0,0),
(1/2,1/2,0), (0,1/2,1/2), (1/2,0,1/2).
Thay vo biu thc tnh F:
F = f.[1+e
i.t.(h+k)
+ e
i.t.(k+l)
+ e
i.t.(h+l)
]
7. Cng tia X nhiu x
41
Tha s cu trc mng kim cng
Cc phn x khng quan st c:

(100), (110), (111), (200), (210), (211), (220), (300), (221), (310),
Xt tm nguyn t v tr (0,0,0), (0,1/2,1/2),
(1/2,0,1/2), (1/2,1/2,0), (1/4,1/4,1/4),
(1/4,3/4,3/4), (3/4,1/4,3/4), (3/4,3/4,1/4).
Thay vo biu thc tnh F:
F = f.[1+ e
i.t.(h+k)
+ e
i.t.(k+l)
+ e
i.t.(h+l)
+ e
i.t.(h+k+l)/2
+
e
i.t.(h+3k+3l)/2
+ e
i.t.(3h+3k+l)/2
+ e
i.t.(3h+3k+l)/2
]
7. Cng tia X nhiu x
42
Tha s cu trc mng NaCl
h, k, l cng chn th F = 4(f
Na
+ f
Cl
)
h, k, l cng l th F = 4|f
Na
f
Cl
|
h, k, l l hn hp th F = 0 khng quan st c
Nh vy c s thay i t l cng so vi mng lptm
Xt mt ion Cl
-
v tr (0,0,0), v mt
ion Na
+
(1/2,1/2,1/2)
Thay vo biu thc tnh F:
F = [f
Cl
+ f
Na
.e
i. t.(h+k+l)
].[1+e
i.t.(h+k)
+ e
i.t.(k+l)
+ e
i.t.(h+l)
]
7. Cng tia X nhiu x
43
Bng quy tc lc la cho mt s cu trc tinh th
Loi tinh th Mng Bravais Phn x quan st c Phn x b cm
n gin n gin h, k, l bt k Khng c
Tm khi Tm khi h + k + l chn h + k + l l
Tm mt Tm mt h, k, l cng chn hoc l h, k, l hn hp
NaCl Lptm h, k, l cng chn hoc l h, k, l hn hp
Kim cng Lptm Nh lptm: cng l hoc
cng chn v h + k + l =
4N.
h, k, l hn hp v
cng chn nhng
h + k + l = 4N
Tm y Tm y h v k chn hoc c hai
cng l
h v k hn hp
Lc phng
cht kht
Lc phng h + 2k = 3N vi l chn
h + 2k = 3N + 1 vi l l

h + 2k = 3N vi l l
h + 2k = 3N + 1
vi l chn
7. Cng tia X nhiu x
44
Nguyn tc
S dng tia X n sc.
Mu di dng bt, kch thc ht
0,01-0,001mm.
V bt gm v s vi tinh th nh
hng hn lon nn trong mu
lun c nhng mt (hkl) nm v
tr to vi chm tia ti mt gc u
tha mn iu kin Bragg.
Cc tia nhiu x ca cng mt h
mt phng (hkl) to thnh mt mt
nn vi nh l mu, trc l tia ti.
Gc gia tia ti v tia nhiu x l
2u.
8. Phng php bt
45
Phng php chp phim Debye Scherrer
Thit b: Phim c lt st vo
thnh trong ca mt hp kim loi
hnh tr - gi l camera. Camera
c bn knh xc nh.
Mu c t trn mt gi
nm trc trung tm ca
camera.
Kt qu: trn phim c nhng
cung trn i xng qua vt trung
tm.
Yu cu ca phng php l
vch nhiu x phi mnh, c
en u, nn phim phi sng
c c cc vch yu.
8. Phng php bt
46
Phim c ra, ct v tri
phng.
o khong cch tng i
gia cc vch, tnh gc phn
x, t xc nh c cc
c trng ca tinh th nghin
cu.
Phng php chp phim Debye Scherrer
8. Phng php bt
47
Xc nh gc u
2W
S

1
=
|
.
|

\
|
=
W
S
1
2

2
Hoc
8. Phng php bt
48
Gin nhiu x tia X:
8. Phng php bt
49
Xc nh cu trc tinh th
Nhn bit mng Bravais.
Xc nh ch s phn x.
Tnh hng s mng.
8. Phng php bt
50
Diffraction Angles
u

=
= u
sin 2
sin 2
d
d
rhombohedral
hexagonal
orthorhombic
cubic: ( )
2 2 2
2
2
2
2
2 2 2
2
4
sin
1
l k h
a a
l k h
d
+ +

= u
+ +
=

+
|
|
.
|

\
|
+ +
= u
+
|
|
.
|

\
|
+ +
=
2
2
2
2 2
2 2
2
2
2
2 2
2
4 3
sin
3
4 1
c
l
a
k hk h
c
l
a
k hk h
d
( ) ( )( )
( )
( ) ( )( )
( ) o + o
o o + + + o + +
= u
o + o
o o + + + o + +
=
3 2 2
2 2 2 2 2 2
2
3 2 2
2 2 2 2 2
2
cos 2 cos 3 1
cos cos 2 sin
4
sin
cos 2 cos 3 1
cos cos 2 sin 1
a
hl kl hk l k h
a
hl kl hk l k h
d
|
|
.
|

\
|
+ +

= u
+ + =
2
2
2
2
2
2 2
2
2
2
2
2
2
2
2
4
sin
1
c
l
b
k
a
h
c
l
b
k
a
h
d
Lc phng
Trc giao
Lp phng
Hnh thoi
8. Phng php bt
51
S th t 1 2 3 4 5 6 7 8 9 10
LPG H
2
+ K
2
+ L
2

HKL

1
100
2
110
3
111
4
200
5
210
6
211
8
220
9
300
221
10
310
11
311
LPTK H
2
+ K
2
+ L
2

HKL

2
110
4
200
6
211
8
220
10
310
12
222
14
321
16
400
18
411
330
20
420
LPTM H
2
+ K
2
+ L
2

HKL

3
111
4
200
8
220
11
311
12
222
16
400
19
331
20
420
24
422

27
333
511
KC H
2
+ K
2
+ L
2

HKL

3
111
8
220
11
311
16
400
19
331
24
422
27
333
511
32
440
35
531

40
620
Ch s giao thoa ca 10 cc i u tin ca gin nhiu x tia X
8. Phng php bt
52
i vi mng lp phng:

Loi mng



LPG 1 : 2 : 3 : 4 : 5 : 6 : 8 : 9 : 10 : 11
LPTK 1 : 2 : 3 : 4 : 5 : 6 : 7 : 8 : 9 : 10
LPTM 1: 1,33 : 2,66 : 3,67 : 4 : 5,33 : 6,33 : 6,67 : 8 : 9
Kim cng 1: 2,66 : 3,67 : 5,33 : 6,33 : 8 : 9 : 10,67 : 11,67 : 13,33
2
1
2
1
2
1
2
i
2
i
2
i
1
2
i
2
2
L K H
2
L K H
L K H
L K H
sin
sin
d
d
Q
i i i
1 1 1
+ +
+ +
= = =
(?)
8. Phng php bt
53
- o nhiu x tia X mu nghin cu
- Xc nh cc gc nhiu x u (v tr ca cc pic)
- Tnh gi tr Q t u
- So snh Q tnh c vi gi tr Q l thuyt (bng trn)
- Nhn bit mng Bravais
- a ra kt lun v ch s cc pic
- Tnh cc hng s mng a
- Tnh sai s ca a (Aa)
f. Xc nh cu trc tinh th
8. Phng php bt
54
Bng xc nh cu trc

STT

2u (
o
)

sin
2
u

Q
H
2
+ K
2
+ L
2

HKL

a

Aa
Gn ng Chnh xc
1
2
3
4
5
6
7
8







8. Phng php bt
55
V d:

STT

2u (
O
)


sin
2
u

Q
H
2
+ K
2
+ L
2

HKL

a

Aa
Gn ng Chnh xc
1
2
3
4
5

13,6
15,8
22,4
26,2
27,4

0.014019
0.018891
0.037727
0.051371
0.056092

1
1.347481
2.691036
3.66424
4.001021

3
4.042442
8.073109
10.99272
12.00306

3
4
8
11
12

111
200
220
311
222

4,0886
4,0671
4,0701
4,0900
4,0881

0.0598
0.0511
0.0359
0.0293
0.0250

1
2
3
4
5
6
7
8
9 10
11
12
13
= 0.559
8. Phng php bt
56
Ch :
Gi tr Q ca mng lptk v lpg rt ging nhau. quy kt tinh th
ang xt l lptk hay lpg ngoi vic nhn bit pic s 7 ( lpg Q = 8
nhng lptk Q = 7), ngi ta cn da vo cng pic. lpg, pic
th hai trong hai pic u c cng ln hn, cn lptk th pic th
nht c cng ln hn.
Sai s xc nh a trong gn ng bc nht c th tnh theo cng
thc:
Aa = a.cotgu.Au
Aa ph thuc vo u nn khng th ly trung bnh cc gi tr a nhn
c t mi pic. Thng ngi ta ly gi tr a ng vi pic c gc
ln nht hoc trung bnh cc gi tr ng vi hai pic cui cng vi u>
70
o
hoc v th a = f(u) ri ngoi suy ln ca a n u = 90
o
.
8. Phng php bt

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