FULLPROF SUITE

1 2

j.ardashti@ph.iut.ac.ir-1

abdolhosseini@cc.iut.ac.ir -2

49
.

(X-Ray Diffraction ) x

XRD x

... .

( )1 x :

(a -1 x

)b -2 x

(c -3 x ( )

x .
) (
( )... .
054
.
 - 1 x )a ( ) )b ) c

Hogo M. Rietveld 7 1332 1390

" p-Diphenylbenzene " .
. 1335 Aminoff
M. Rietveld.
.

FULLPROF SUITE
x ... x
(XRD) x .

FULLPROF SUITE :

- x .xrdml .

. .dat.

- .PCR .
( U,V,W

 ) ... .
:

: bilbao crystallographic server http://www.cryst.ehu.es

. 2
.

: PCR Example FULPROF

SUIT .

-2 bilbao crystallographic server

:
 : x X'Pert high score .
( linear )... )(*.RFL
. DBW-Rietveld A SCII scan

FULLPROF SUITE .DAT ) (*.RFL .DAT .

: WinPLOT.exe ( FULLPROF SUITE

) 3 . WinPLOT

- 3 WinPLOT.exe FULLPROF SUITE

file Open pattern file

. format of data file
) INSTRM=0:Free F.(Ti,step,Tf .DAT
x .

( . ) WinPLOT
Point selection Automatic background .
( ) .

. 0.05
x .

Point Selection Save background point

.BGR back.BGR . .BGR back .xy
background .DAT .PCR .
 :

.PCR Run EdPCR FULLPROF

SUITE 0 .

-0 Run EdPCR FULLPROF SUITE

Editor of PCR Files . file Open

PCR .

5 Run EdPCR FULLPROF SUITE

. General
Title . Calculation
 Refinement/Calculation a Powder Diffraction Profile
Ok . . Pattern Data file/Peak shape
. . Data File/Format
( )Browse Format ) Free format(2thata,step,2ThetaF
. Refinement/Simulation X-Ray
( ) .
x .

Pattern Calculation/Peak Shape peak shape pseudo- Voigt

. Scattering Variable 2Theta
XRD . Range
XRD
Ok .

-9 Data file/Peak shape pattern EdPCR

: pseudo- Voigt ( pseudo- Voigt )

x . -
:

I (2 ) I hkl L(2 2 0 ) (1 )G(2 2 0 ) 1-1

 .
x
.

x
.

-7 14

: Pattern Background type .

Background Mode XRD .
( ) Ok . Pattern .

Phase . Contribution to Pattern

X-Ray ( )Peak Shape pseudo- Voigt Intensities Automatically
generated from the Space Group symbol ok .
Symmetry
Ok . .

:Refinement EdPCR .
. .
 -8 Refinement EdPCR

Cycles Of Refinement .

Refinement Background.

-3 Background Refinement EdPCR

3 Background Polynomial
save EdPCR Run
( Fullprof Program ) .
 : ()EdPCR
fix all
save ( . ).

Profile Cell Parameters

a,b,c, ... (
) .

-14 Profile Refinement EdPCR

FWHM/Shape Parameters U,V,W

TShape Parameters .
.

JG
H G (U (1 ) 2 Dsr ) tan 2 V tan W
2 2
2-1
cos 2

HG FWHM .
 Asymmetry Parameters Asym1 Asym2
.

Refinement
.
754 .
.

11 EdPCR

RF
I K (obs)1 / 2 I K (cal )1 / 2
3-1
I K (obs)1 / 2

RB
I K ) (obs) I K (cal
0-1
) I K (obs

RP
) y (obs) y (cal
i i
5-1
) y (obs i
 wi ( yi (obs) yi (cal )) 2
1/ 2

Rwp 9-1
wi ( yi (obs) 2

w Y
2
i
i
obs Y i cal
2 i
7-1
N P
1/ 2

N P
Rexp 100 8-1

2
wi y i
i

.
RF RB Rp Rwp
yi(cal) ) yi(obs n .
P .
n-p .

Refinement ( .Out)
.
.Out Notepad
... .

.OUT
. ... 12 13 .
 .OUT 12

.OUT 13