RE: RE: Crystal size in GSAS

2006-07-06 Thread Davor Balzar 
Stefan:

The recent paper (Journal of Applied Crystallography 37 (2004) 911-924)
gives several recommendations and recipes for extracting size/strain
results, using Rietveld refinement, in particular GSAS. The reprint can be
downloaded from http://www.du.edu/~balzar/

Good luck,

Davor

> -Original Message-
> From: Stefan Berger [mailto:[EMAIL PROTECTED] 
> Sent: Friday, June 30, 2006 7:47 AM
> To: rietveld_l@ill.fr
> Subject: AW: RE: Crystal size in GSAS
> 
> is FWHM in GSAS given in rad or degree? And how i convert 
> FWHM in integral breadth, with following formulas?
> 
> Gauss:
> ß=fwhm*pi/2
> 
> Lorenz
> ß=((pi/ln2)^0.5)*fwhm)/2
> 
> and from GSAS manual
> 
> ß=((8*ln2)*fhwm^2)^0.5
> 
> which i have to use?
> 
> Stefan
> 
> 
> __
> __
> Stefan Berger
> INNOVENT e.V. 
> Technologieentwicklung Jena 
> Abteilung Biomaterialien
> Prüssingstraße 27b 
> 07745 Jena
>Tel. +49 3641 2825 - 43 / -20
> <<mailto:[EMAIL PROTECTED]>> 
> __
> __
> 
> 
> 
> -Ursprüngliche Nachricht-----
> Von: Whitfield, Pamela [mailto:[EMAIL PROTECTED]
> Gesendet: Freitag, 30. Juni 2006 15:26
> An: rietveld_l@ill.fr
> Betreff: RE: Crystal size in GSAS
> 
> 
> Stephane
> 
> Just one small point - strictly speaking you should be using 
> integral breadth rather than FWHM for size/strain analysis.
> 
> Pam
> 
> -Original Message-
> From: Von Dreele, Robert B. [mailto:[EMAIL PROTECTED] 
> Sent: June 29, 2006 2:24 PM
> To: rietveld_l@ill.fr
> 
> 
> Stephanie,
> The GSAS routine REFLIST has an option to produce a "single 
> phase ascii" file of reflections. One of the columns in that 
> file is FWHM. Alternatively there is a graphic in EXPGUI 
> (widplt) that will plot FWHM and its Gaussian & Lorentzian 
> contributions as a function of 2-theta. Bob Von Dreele
> 
> R.B. Von Dreele
> IPNS Division
> Argonne National Laboratory
> Argonne, IL 60439-4814
> 
> 
> 
> -Original Message-
> From: ruggeri [mailto:[EMAIL PROTECTED] 
> Sent: Thursday, June 29, 2006 12:17 PM
> To: rietveld_l@ill.fr
> 
> 
> Hello, 
> I am trying also to calculate crystal size from GSAS, and I 
> want to find back the fwhm of all the peaks from their 
> position: how is it possible? Thanks
> 
> Stéphane Ruggeri, Ph.D.
> Stagiaire post-doctoral
> INRS Énergie, Matériaux et Télécommunications
> 1650, boul. Lionel-Boulet
> Varennes (Québec)
> J3X 1S2
> Téléphone/Office : (450) 929 8139 
> Télécopieur/Fax : (450) 929-8198 
> 
> -Message d'origine-
> De : [EMAIL PROTECTED]
> [mailto:[EMAIL PROTECTED] 
> Envoyé : 29 juin 2006 13:31
> À : rietveld_l@ill.fr
> Objet : Crystal size in GSAS
> 
> 
> Hi,
> 
> I am wondering if GSAS calculates the crystal size? If not 
> how can I calculate the crystal size? I am using a profile 
> type 3 function (psedo
> voight) and obtaining the GU,GV,GW values as 0,0, 1.27 E+04 
> for a Pt/C phase respectively.  The Chi-square fit is 2.164.  
> Thankyou.
> 
> regards,
> 
> Sajeev Moorthiyedath
> 
> 
> 
>

RE: Crystal size in GSAS

2006-06-30 Thread Nicholas Armstrong 
Hi
If you  have to use these techniques, the integral breadths are the one to use 
-- as Pam pointed out. Also keep in mind that the integral breadth produces a 
volume-weighted dimension. This is an apparent measure of the crystallite size 
parallel to the diffraction vector, and must be related to crystallite shape 
for overall crystallite  dimensions to be resolved (see Langford & Louer's work 
on ZnO in JAC through the 80s & 90s). This also assumes that the crystallite 
size distribution is narrow.

Enjoy!!

Regards, Nick
- Original Message -
From: "Whitfield, Pamela" <[EMAIL PROTECTED]>
Date: Friday, June 30, 2006 11:29 pm
To: rietveld_l@ill.fr

> Stephane
> 
> Just one small point - strictly speaking you should be using 
> integral breadth rather than FWHM for size/strain analysis.
> 
> Pam
> 
> -Original Message-
> From: Von Dreele, Robert B. [mailto:[EMAIL PROTECTED] 
> Sent: June 29, 2006 2:24 PM
> To: rietveld_l@ill.fr
> 
> 
> Stephanie,
> The GSAS routine REFLIST has an option to produce a "single phase 
> ascii" file of reflections. One of the columns in that file is 
> FWHM. Alternatively there is a graphic in EXPGUI (widplt) that will 
> plot FWHM and its Gaussian & Lorentzian contributions as a function 
> of 2-theta. Bob Von Dreele
> 
> R.B. Von Dreele
> IPNS Division
> Argonne National Laboratory
> Argonne, IL 60439-4814
> 
> 
> 
> -Original Message-
> From: ruggeri [mailto:[EMAIL PROTECTED] 
> Sent: Thursday, June 29, 2006 12:17 PM
> To: rietveld_l@ill.fr
> 
> 
> Hello, 
> I am trying also to calculate crystal size from GSAS, and I want to 
> find back the fwhm of all the peaks from their position: how is it 
> possible? Thanks
> 
> Stéphane Ruggeri, Ph.D.
> Stagiaire post-doctoral
> INRS Énergie, Matériaux et Télécommunications
> 1650, boul. Lionel-Boulet
> Varennes (Québec)
> J3X 1S2
> Téléphone/Office : (450) 929 8139 
> Télécopieur/Fax : (450) 929-8198 
> 
> -Message d'origine-
> De : [EMAIL PROTECTED]
> [mailto:[EMAIL PROTECTED] 
> Envoyé : 29 juin 2006 13:31
> À : rietveld_l@ill.fr
> Objet : Crystal size in GSAS
> 
> 
> Hi,
> 
> I am wondering if GSAS calculates the crystal size? If not how can 
> I calculate the crystal size? I am using a profile type 3 function 
> (psedovoight) and obtaining the GU,GV,GW values as 0,0, 1.27 E+04 
> for a Pt/C phase respectively.  The Chi-square fit is 2.164.  
> Thankyou.
> regards,
> 
> Sajeev Moorthiyedath
> 
> 
> 
>

AW: RE: Crystal size in GSAS

2006-06-30 Thread Stefan Berger 
is FWHM in GSAS given in rad or degree? And how i convert FWHM in integral 
breadth, with following formulas?

Gauss:
ß=fwhm*pi/2

Lorenz
ß=((pi/ln2)^0.5)*fwhm)/2

and from GSAS manual

ß=((8*ln2)*fhwm^2)^0.5

which i have to use?

Stefan



Stefan Berger
INNOVENT e.V. 
Technologieentwicklung Jena 
Abteilung Biomaterialien
Prüssingstraße 27b 
07745 Jena  
 Tel. +49 3641 2825 - 43 / -20
<<mailto:[EMAIL PROTECTED]>> 




-Ursprüngliche Nachricht-
Von: Whitfield, Pamela [mailto:[EMAIL PROTECTED]
Gesendet: Freitag, 30. Juni 2006 15:26
An: rietveld_l@ill.fr
Betreff: RE: Crystal size in GSAS


Stephane

Just one small point - strictly speaking you should be using integral breadth 
rather than FWHM for size/strain analysis.

Pam

-Original Message-
From: Von Dreele, Robert B. [mailto:[EMAIL PROTECTED] 
Sent: June 29, 2006 2:24 PM
To: rietveld_l@ill.fr


Stephanie,
The GSAS routine REFLIST has an option to produce a "single phase ascii" file 
of reflections. One of the columns in that file is FWHM. Alternatively there is 
a graphic in EXPGUI (widplt) that will plot FWHM and its Gaussian & Lorentzian 
contributions as a function of 2-theta. Bob Von Dreele

R.B. Von Dreele
IPNS Division
Argonne National Laboratory
Argonne, IL 60439-4814



-Original Message-
From: ruggeri [mailto:[EMAIL PROTECTED] 
Sent: Thursday, June 29, 2006 12:17 PM
To: rietveld_l@ill.fr


Hello, 
I am trying also to calculate crystal size from GSAS, and I want to find back 
the fwhm of all the peaks from their position: how is it possible? Thanks

Stéphane Ruggeri, Ph.D.
Stagiaire post-doctoral
INRS Énergie, Matériaux et Télécommunications
1650, boul. Lionel-Boulet
Varennes (Québec)
J3X 1S2
Téléphone/Office : (450) 929 8139 
Télécopieur/Fax : (450) 929-8198 

-Message d'origine-
De : [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED] 
Envoyé : 29 juin 2006 13:31
À : rietveld_l@ill.fr
Objet : Crystal size in GSAS


Hi,

I am wondering if GSAS calculates the crystal size? If not how can I calculate 
the crystal size? I am using a profile type 3 function (psedo
voight) and obtaining the GU,GV,GW values as 0,0, 1.27 E+04 for a Pt/C phase 
respectively.  The Chi-square fit is 2.164.  Thankyou.

regards,

Sajeev Moorthiyedath

RE: Crystal size in GSAS

2006-06-30 Thread Whitfield, Pamela 
Stephane

Just one small point - strictly speaking you should be using integral breadth 
rather than FWHM for size/strain analysis.

Pam

-Original Message-
From: Von Dreele, Robert B. [mailto:[EMAIL PROTECTED] 
Sent: June 29, 2006 2:24 PM
To: rietveld_l@ill.fr


Stephanie,
The GSAS routine REFLIST has an option to produce a "single phase ascii" file 
of reflections. One of the columns in that file is FWHM. Alternatively there is 
a graphic in EXPGUI (widplt) that will plot FWHM and its Gaussian & Lorentzian 
contributions as a function of 2-theta. Bob Von Dreele

R.B. Von Dreele
IPNS Division
Argonne National Laboratory
Argonne, IL 60439-4814



-Original Message-
From: ruggeri [mailto:[EMAIL PROTECTED] 
Sent: Thursday, June 29, 2006 12:17 PM
To: rietveld_l@ill.fr


Hello, 
I am trying also to calculate crystal size from GSAS, and I want to find back 
the fwhm of all the peaks from their position: how is it possible? Thanks

Stéphane Ruggeri, Ph.D.
Stagiaire post-doctoral
INRS Énergie, Matériaux et Télécommunications
1650, boul. Lionel-Boulet
Varennes (Québec)
J3X 1S2
Téléphone/Office : (450) 929 8139 
Télécopieur/Fax : (450) 929-8198 

-Message d'origine-
De : [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED] 
Envoyé : 29 juin 2006 13:31
À : rietveld_l@ill.fr
Objet : Crystal size in GSAS


Hi,

I am wondering if GSAS calculates the crystal size? If not how can I calculate 
the crystal size? I am using a profile type 3 function (psedo
voight) and obtaining the GU,GV,GW values as 0,0, 1.27 E+04 for a Pt/C phase 
respectively.  The Chi-square fit is 2.164.  Thankyou.

regards,

Sajeev Moorthiyedath

Re: Crystal size in GSAS

2006-06-29 Thread Sajeev_Moorthiyedath 

Bob,

Thanks a lot for the info.

regards,

Sajeev Moorthiyedath

Cabot Corporation
5401 Venice Ave NE
Albuqerque, NM 87113
direct (505) 563 4426
fax (505) 342-2168


   
 "Von Dreele,  
 Robert B."
 <[EMAIL PROTECTED]  To 
 v> 
cc 
 06/29/2006 12:19  
 PMSubject 
   Crystal size in GSAS
   
 Please respond to 
 rietveld_l@ill.fr 
   
   
   




Sajeev,
There is a lot of information like this in the GSAS Manual.
Bob Von Dreele

R.B. Von Dreele
IPNS Division
Argonne National Laboratory
Argonne, IL 60439-4814



-Original Message-
From: [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED]
Sent: Thursday, June 29, 2006 11:31 AM
To: rietveld_l@ill.fr



Hi,

I am wondering if GSAS calculates the crystal size? If not how can I
calculate the crystal size? I am using a profile type 3 function (psedo
voight) and obtaining the GU,GV,GW values as 0,0, 1.27 E+04 for a Pt/C
phase respectively.  The Chi-square fit is 2.164.  Thankyou.

regards,

Sajeev Moorthiyedath

RE: Crystal size in GSAS

2006-06-29 Thread Von Dreele, Robert B. 
Stephanie,
The GSAS routine REFLIST has an option to produce a "single phase ascii" file 
of reflections. One of the columns in that file is FWHM. Alternatively there is 
a graphic in EXPGUI (widplt) that will plot FWHM and its Gaussian & Lorentzian 
contributions as a function of 2-theta.
Bob Von Dreele

R.B. Von Dreele
IPNS Division
Argonne National Laboratory
Argonne, IL 60439-4814



-Original Message-
From: ruggeri [mailto:[EMAIL PROTECTED] 
Sent: Thursday, June 29, 2006 12:17 PM
To: rietveld_l@ill.fr


Hello, 
I am trying also to calculate crystal size from GSAS, and I want to find back 
the fwhm of all the peaks from their position: how is it possible? Thanks

Stéphane Ruggeri, Ph.D.
Stagiaire post-doctoral
INRS Énergie, Matériaux et Télécommunications
1650, boul. Lionel-Boulet
Varennes (Québec)
J3X 1S2
Téléphone/Office : (450) 929 8139 
Télécopieur/Fax : (450) 929-8198 

-Message d'origine-
De : [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED] 
Envoyé : 29 juin 2006 13:31
À : rietveld_l@ill.fr
Objet : Crystal size in GSAS


Hi,

I am wondering if GSAS calculates the crystal size? If not how can I calculate 
the crystal size? I am using a profile type 3 function (psedo
voight) and obtaining the GU,GV,GW values as 0,0, 1.27 E+04 for a Pt/C phase 
respectively.  The Chi-square fit is 2.164.  Thankyou.

regards,

Sajeev Moorthiyedath

RE: Crystal size in GSAS

2006-06-29 Thread ruggeri 
Hello, 
I am trying also to calculate crystal size from GSAS, and I want to find
back the fwhm of all the peaks from their position: how is it possible?
Thanks

Stéphane Ruggeri, Ph.D.
Stagiaire post-doctoral
INRS Énergie, Matériaux et Télécommunications
1650, boul. Lionel-Boulet
Varennes (Québec)
J3X 1S2
Téléphone/Office : (450) 929 8139 
Télécopieur/Fax : (450) 929-8198 

-Message d'origine-
De : [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED] 
Envoyé : 29 juin 2006 13:31
À : rietveld_l@ill.fr
Objet : Crystal size in GSAS


Hi,

I am wondering if GSAS calculates the crystal size? If not how can I
calculate the crystal size? I am using a profile type 3 function (psedo
voight) and obtaining the GU,GV,GW values as 0,0, 1.27 E+04 for a Pt/C
phase respectively.  The Chi-square fit is 2.164.  Thankyou.

regards,

Sajeev Moorthiyedath