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x Powder

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06/21/2013

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1. The sample and instrumental profiles are normalized to maximum value=1 (figure 10.9.) and
plotted in the reciprocal space with constant step (abscissa = 2·sin

, ordinates =

counts, figure 10.10).

Figure 10.9. 2 histogram.

Figure 10.10. Reciprocal histogram

2. Deconvolution is carried out in order to obtain the „structure profile‟ („pure profile‟,‟physical
diffraction line‟,…) of the sample pattern (figure 10.11).

Figure 10.11.

89

3. Absolute values of cosine fourier coefficients (AL) from the structure profile are calculated
and normalized to A0=1, and plotted versus column length L, perpendicular to the reflecting
plane hkl (parallel to reciprocal q diffraction vector. Figure 10.12).

Figure 10.12

The average LAREA size (uncorrected strain) is calculated from the tangent of the coefficients
curve in (A0,0) point for AL=0 in inflection point (2nd

derivate=0, grey line in figure 10.12).

4. By selecting an upper Bragg‟s order line of hkl size and strain coefficients values can be

separate, according to [2]

ln(AL,q) =ln(s

AL)-2 L2

< 2

>q2

that is the straight line equation

y = b + a·x

where

b=

ln(s

AL)
a = -2 L2

< 2

>q2

x = q2
y = ln(s

AL)

S

AL = eb

[3]

AL,q

= exp(aq2

)

[4]

< 2

>= -a/2 L2

(average value) [5]

90

Then, it can be obtain the pure size Fourier-Cosine coefficients plot (column length probability
to be greater or equal to L) and the average area weighted size value ( = 20.07 nm in
example) perpendicular to the (111) selected crystalline face (parallel to selected q reciprocal
vector figure 10.13),

Figure 10.13.

the

AL,q strain Fourier-Cosine coefficients plots for each analyzed profiles (figure 10.14)

Figure 10.14

and the strain ( d/d = < 2

>1/2

) versus column lengths plot (figure 10.15).

Figure 10.15

91

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