J. Nano Saintek. Vol. 1 No.

1, Feb 2008 29

number of reflection planes. The diffraction peaks are a By inspecting Fig. 1B the difference in the
result of constructive interference of X-ray reflected by pathways of rays passing through two consecutive slits is
crystal planes.
In basic physics course, the students have studied δ = d sin θ B + d sin θ (1)
wave interference phenomenon from double slits (Young
experiment) or multi slits, and found that as the number of The displacements of wave oscillation originate from
slits increases the interference patterns on the screen different slits when reaching the detector are
become sharper and brighter. Interference from From the first slit: y1 = Aeikx
approximately infinity number of slits is very sharp, From the second slit: y2 = Aeik ( x +δ )
shaping like a very tiny line. Large slit number
From the third slit: y3 = Aeik ( x + 2δ )
corresponds to large crystallite sizes. Because X-ray
diffraction is basically an interference phenomenon of a .
large number of wave sources, it is acceptable to find the .
relation between the crystallite sizes and the width of .
diffraction peak using a basic physics approach. From the n-th slit: yn = Aeik [ x + ( n −1)δ ] (2)
The object of this work is to derive Scherrer The total deviation of waves at the detector is a
formula using a wave interference approach discussed in superposition of all waves originate from all slits, i.e.,
basic physics course. We found that this simple derivation
can produce the exactly the original form of Scherrer y = y1 + y2 + y3 + ... + yn
formula. = Aeikx + Aeik ( x +δ ) + Aeik ( x + 2δ ) + ... + Aeik [ x + ( n −1)δ ]
2. Derivation (
= Aeikx 1 + eikδ + ei 2 kδ + ... + ei ( n −1) kδ )
Figure 1 shows multi slits spaced by d. The slit 1− e inkδ

space corresponds to distance between reflection planes in = Aeikx

a crystal. If the thickness of the crystal is t then the 1 − eikδ
number of reflection planes (the number of slits) is einkδ / 2 e − inkδ / 2 − einkδ / 2
= Aeikx ikδ / 2 − ikδ / 2 ikδ / 2
n = t / d . Part of light originates from the first slit, other e e −e
parts originate from the second slit, the third slit, and so ⎛ [t / d ]k[ d sin θ B + d sin θ ] ⎞
on. Beams originate from different slits have different inkδ / 2
sin ⎜ ⎟
ikx e ⎝ 2 ⎠
phase when reaching the detector because they have = Ae
passed different distances. e ikδ / 2
⎛ k[d sin θ B + d sin θ ] ⎞
sin ⎜ ⎟
If the angle of incidence, θNB, is different from ⎝ 2 ⎠
einkδ / 2 sin ( kt [sin θ B + sin θ ] / 2 )
Bragg reflection angle, as shown in Fig. 1A, there is
approximately zero intensity detected by detector placed = Aeikx (3)
at the center of the screen. On the other hand, at Fig. 1B, eikδ / 2 ⎛ kt [sin θ B + sin θ ] / 2 ⎞
sin ⎜ ⎟⎟
if the incident angle is the same as the Bragg angle, θB, ⎜ n
⎝ ⎠
the constructive interference is detected by detector
placed at the center of the screen.
A B
Detector position
Detector position

d
θ θ
d sin θB
d sin θ

θNB θB

Figure 1 Diffraction by many slits. (A) If incident angle is different from Bragg angle, no intensity peak is detected by
detector placed at the center of the screen. (B) Detector at the center of the screen detects interference peak at the center of
the screen when the incident angle is equal to the Bragg angle.
J. Nano Saintek. Vol. 1 No. 1, Feb 2008 30

Although the crystallite size is small, however, n is B 1

usually large enough (suppose larger than 10). This kt cos θ B ≈ 2sin c −1 (10)
2 2
crystallite has a size of larger than one nanometer. One
nanometer consists of about ten atoms. Most of
nanoparticles synthesized by every method usually have a
size of larger than one nanometer. Based on this Io
assumption, we can approximate the sine function as
following

⎛ kt [sin θ B + sin θ ] / 2 ⎞ kt [sin θ B + sin θ ]

sin ⎜
⎜ ⎟⎟ ≈ (4) Io/2
⎝ n ⎠ 2n

We then find the approximated form for the total wave

deviation at detector as

einkδ / 2 sin ( kt sin θ )

y ≈ Aeikx
eikδ / 2 ⎛ kt sin θ ⎞
⎜ n ⎟ θB-Δθ θB θB+Δθ
⎝ ⎠ (5)
Figure 2 Profile of diffraction peak produced by
einkδ / 2 ⎛ [sin θ B + sin θ ] ⎞ interference from many slits.
= nAeikx sin c ⎜ kt ⎟⎟
e ik δ / 2 ⎜ 2
⎝ ⎠

The intensity of the detected wave is Although it is not perfect, for simple purpose, the
condition of sinc2 x = 1/2 can be approximated by x which
2 ⎛ [sin θ B + sin θ ] ⎞ is located at the middle of the locations of main maximum
I ∝ y = I o sin c 2 ⎜ kt ⎟⎟ (6) and the first minimum of the sinc2 x function, i.e., at
⎜ 2
⎝ ⎠ x =π /2 . Therefore we can approximate
We define the width of diffraction pattern as the sin c (1/ 2 ) ≈ π / 2 and Eq. 10 approximates to
−1

width at half of maximum of intensity, FWHM (full width

at half maximum). This is the width of the peak when the B π
kt cos θ B ≈2
intensity satisfies I = Io/2, or 2 2
⎛ [sin θ B + sin θ ] ⎞ 1 Using the relation k = 2π / λ with λ as the wavelength
sin c ⎜ kt
⎜ ⎟⎟ = (7) we finally find
⎝ 2 ⎠ 2
λ
If the angles satisfying the above conditions are t≈ (11)
θ B − Δθ and θ B + Δθ , we can write B cos θ B

kt
[sin θ B + sin(θ B + Δθ )] = sin c −1 ⎛ 1 ⎞
(8a)
The general form of Scherrer equation is
t ≈ K λ / B cos θ B , with K is a constant, closely to unity.
2 ⎜ ⎟
⎝ 2⎠ Different values of K have been used by authors, but all
are not far from unity. For examples some authors use K
kt
[sin θ B + sin(θ B − Δθ )] = − sin c −1 ⎛ 1 ⎞
(8b)
= 1 [2,5], K = 0.9 [3,6-10], and K = 0.94 [4]. Our result as
2 ⎜ ⎟ shown in Eq. 9 exactly produces the original Schrerrer
⎝ 2⎠
relation.
Subtracting Eq. 8a with 8b we obtain 3. Example of Application
sin(θ B + Δθ ) − sin(θ B − Δθ ) ⎛ 1 ⎞ Now we try to apply Scherrer equation to predict
kt = 2sin c −1 ⎜ ⎟ the crystallite size based on the XRD patters. Initially we
2 ⎝ 2⎠ record the X-ray diffraction patterns of sample at a wide
angle span, for example from 20o to 70o. Figure 3 is
⎛ 1 ⎞ example of diffraction patterns of yttrium oxide (Y2O3)
kt cos θ B sin Δθ = 2sin c −1 ⎜ ⎟ (9) synthesized by method of simple heating of nitrous
⎝ 2⎠ precursor in a polymer solution [11,12]. Those who
interested to understand more about this method can refer
Generally, the width of the diffraction peak is not to those references. Based on SEM picture in Fig. 4, the
very wide to allow the use of the following approximation particle (grain) sizes are several hundreds of nanometers.
sin Δθ ≈ Δθ = B / 2 , with B is the FWHM. Therefore we We are intending to determine the crystalline size in other
find the approximate form for Eq. 9 as to understand whether it is a single crystal or a