SEO Optimized Title for Z-Rietveld Quick Guide Document

2016.4.11 T.
Kamiyama
Z-Rietveld for Windows ver.1.0

Quick Guide
1
CONTENTS
Chapter 1 New features and Tips 3
Chapter 2 Overview of Z-Rietveld 18
Chapter 3 Preferences 19
Chapter 4 Various Display Windows 20
Chapter 5 Basic Manual of Z-Rietveld 　　 25
5.１ Start new analysis 　　　 26
①　Specify a histogram file (diffraction data)‘xxx.histogram|gor’ 　 26 　　
　　　②　Select diffractometer file (xxx.zDiffractoMeter) 27
③　Specify a name xxx, then your analysis file xxx.zrietveld is created　 27
④　Input crystal structure data from a file with cif, zdf format or input crystal structure data by hand 28
⑤　Specify region within which Bragg reflections are generated 30
⑥　Specify excluded regions 31
⑦ Specify analysis conditions 32
⑧　Specify paramers and parameter labels, etc. 33
⑨ Start the Rietveld analysis 36
5.2 Continue or go back to the previous analyses 37
5.3 Automatic analysis of continuous multi-points data (datasets: temperature, pressure, etc.) 38
5.4 You can add histogram during the analysis 39
5.5 Constraints and parameter flags (Fix, Vary, Constraints) 40
Example 43
Chapter 6 Spallation Neutron and Time of Flight Method 44
Chapter 7 Functions used in Z-Rietveld 45
7.1 Theoretically calculated Intencity 45
7.2 Relation between lattice spacing d and TOF / ２θ 46
7.3 Calculation of lattice parameters and their constraints 47
7.4 Extinction Correction 49
7.5 Preferred orientation correction 50
7.6 Absorption Correction 51
7.7 Lorentz factor 53
7.8 Background functions 54
7.9 Profile function 55
Chapter 8 File formats 71
　　8.1 Lists of files 　　70
8.2 File Format1 Histograms (Intensity data) 　　71
8.3 File Format 2 diffractometer file （format: xxx.zDiffractoMeter) 　　72
8.4 How to make an intensity file (histogram file) 　　75
2
Chapter 1 New Features and Tips
3
1.0.0 New features
１．Magnetic Structure Analysis
Explained later
２．Renewal of ‘Edit Screen’ For both crystal and magne6c structures
Start Edit Bij= 0 known by
ID’s of Bij can be
‘symmetry’ cannot be
specified at once
entered
Add/Delete a site All ID’s of x, y, z can be specified at once
How to specify when several chemical species occupy a site
Name　chem_species1　ra6o1　chem_species2　ra6o2
Edit
Several
Chemical
Species
Common Crystallographic Parameters
0.9.44 New features
１．New Background Function　Complicated BG automatically estimated & refined
Conven6onal BG func6on Legendre　polynomials
M
yb ( qi ) = ∑ b j Fj ( qi )
j=0
" 2 j −1 % " j −1 %
Fj ( qi ) = $ ' i j−1 ( i ) $
q F q − ' Fj−2 ( qi )
# j & # j &
bj: refined parameters　
New BG func6on Automa6c Es6mates　ｘ　Legendre　polynomials

40
histogram
BG func. (upper right green)

35 BG(Legendre x estimated)
BG(estimated)
30
＝Automa6c Es6mates
25
20
（upper right blue, by ‘Sliding

15
10
Bar’ immediately calculated

5
0
20 30 40 50 60 70
by the Sonneveld method) 　 7
6
2
Ｘ　Legendre　polynomials
5
This example exaggerates 4
（lower right, calculated by

3
the performance of the 2
the Rietveld method)

1
feature of this BG func6on 0

20 30 40
2
50 60 70
Select one of two

background func6ons
Specify number of data points

used in automa6c es6mates 5
0.9.44 New features
１．New Peak Shift Function for Angle Dispersive Diffractometery
Conven6onal peak shiV func6on
Newly introduced peak shiV func6on
here
Scale transform of the domain of defini6on[-‐1,1]
Select one of two peak

shiV func6ons 6
0.9.43 New features: switch profile functions
You can select profile func6ons

wri[en in a file xxx.zdiffractometer
7
0.9.43 New features
３．A fractional number is OK
４．Inequality constraint
** Inequality constraints
**
* ex) O(a:O1) + 0.5 * O(a:O2) <= 0.5
* ex) Dist(a:O1:(-‐x,x-‐y,2/3*z+1/2), a:O2:(x,y,0.3*z+0.5)) >= 1.0
* ex) Angle(a:O1:(x,y,z), a:O2:(x,y,z), a:O3:(x,y,z)) >= 45.0
* ex) TorAngle(a:O1:(x,y,z), a:O2:(x,y,z), a:O3:(x,y,z), a:O4:(x,y,z)) >= 45.0

Others; read constraints from zdf

Tips
１．Continue (Go back to) the previous analyses
(1) Continue the previous analysis

Read xxx.zrietveld file. Then, you can restart from
where you have stopped previously
(2) Go back to the previous analyses
Select one of histories
Restore history
Tips
２．Obtain weight ratio directly by multi-phase refinement
Ru6le phase
0.9
Anatase phase
0.1
Sum of these values had be[er set to be 1.
Then, refined values give weight ra6os.
You do not have to calculate from scale
Factors.
Tips
３．Automatic setting of constraints in anisotropic displacement parameters
1) All constraints expected from symmetry operations on lattice
Constraints condi6on tab
parameters, positions, anisotropic atomic displacement parameters
can be generated automatically.
2) If not, remove all content in the constraints condition window
(select all and delete). Once you push the ‘Run’ button,
constraints condition equations are automatically generated and
written into the constraints condition window in the form of
difference equations.
Notice; the constraints by a user cannot be generated, then the
user should copy somewhere
3) In version 1.0 or later, Bij = 0 known from symmetry cannot be
entered. （this feature is activated after you push‘Enter’. The
values less than 0.001 is interpreted as 0. ）
例）Al2O3 Al: β11=β22=2*β12, β13,β23=0

O: β22=2*β12, β13=0.5*β23
exercise）Try to put y(Al) = 0.02 instead of = 0. You will understand how automatic constraints act.
Tips
4. Go back to to the Initial Profile* Parameters
AVer repea6ng analyses, your profile parameters

some6me do not to be improved. In such cases, pushing
this bu[on to bring back to ini6al profile parameters can
some6mes improves your fijng.
* Profile is a shape of a Bragg peak
12
Tips
５．Advantage of ‘PRESET’for profile parameters
1. (Use Default PRESETs) Parameters to be fixed /

varied (ID = F / V) were preset in default PRESETs. You
can use several default PRESETs in turn during the
course of your analyses. You can check which
parameters are set for each PRESET button by put
your mouse on the PRESET button.
2. (Add User PRESET) Your Know-How can be set to a user PRESET.
①　push Edit button
②　push ＋ button. Present IDs are set to a new PRESET.
③  click this button to change the name of button. X will delete it.
④　Once again, push Edit button, and then settled.
Tips
6. Robust Profile Analysis
By the SVD method, the flexible global to local fitting with
reliable ESDs is provided in robust and stable manner.
Very powerful Pawley analysis and individual fitting.
Pawley method（ex. type0m） Since these are instrumental parameters,

normally can be fixed at the values from
Intensity Gauss Lorentz ‘xxx.zdiffractometer’
Width Width
Local parameters
By pujng ID = V individually, local parameters can be refined

14
Tips
７．Content of XXX.Zrietveld file
Mac version and Windows version in common
Intensity data are stored
Profile informa6on is

stored
In Mac, you can use

Z-‐RietveldDecompressor.app
Crystallographic informa6on is stored to look at inside.
You can do by changing extension to
Zip.
15
Tips
Sample.phs
Crystallographic
informa6on is stored
16
Tips
profile.prf.xml
Profile and related informa6on is
Stored in xml format
17
Chapter 2 Overview of Z-Rietveld
Powder Patterns of
* Neutron diffraction: TOF and Angle-Dispersive type
* XRD : laboratory (Bragg-Brentano: constant/variable irradiated area,
　 Gunier, Debye-Scherrer) & SR (Debye-Scherrer, Flat, Gunier)
* Multiple histogram data can be analyzed simultaneously.
* Continuous multi-points data can be analyzed automatically.
Profile Functions
* TOF: Type-0, Type-0m, (Type-I), Type-II,
* Angle-Dispersive: Type-AI（Asym. Haward、Finger),
Both Pseudo Voigt function, Split-Pseudo-Voigt function
•  strain, particle size effects, and the anisotropic broadening
Powerful Pawley method

* Robust and Flexible Analysis from Global – Local fitting
Magnetic Structure Analyses

* colinear, non-colinear, propagation vector representation
Others
* Output to Z-MEM, inequality constraints, a fractional numbers for coordinates,
* Specify several chemical species to be occupied at a site
* Japanese OS and English OS, Korean and Chinese OS.
* WindowsßàMac、two BG functions, two peak-shift functions
18
Chapter ２　Preferences
Show the following parameters

during calculations
Change the window after the

refinement
Delete old histories when it

exceeds the following capacity
By preferences, you can change the way of display of calculated result or
give the limit of the maximum size of xxx.zrietveld file.
19
Chapter 4 Various Display Windows　
１．Menu bars
You can select various windows (Crystal

Structure Models, Diffractometer, Button for simulation or
Convergence Conditions, Constraints, Rietveld analysis
Logs).
‘A indicate the information of

histogram A.
20
２．Window: Diffractometer
You can change the range of display by mouse. If you want to go back, click once.
You can change TOF (2theta )

to d and Q by clicking. You can set the
display content and
range of display.
Full view of the pattern (Full view is also given by
setting the cursor anywhere and clicking once.)
21
３．Crystal Structure Models Tab
Tab: Crystal Structure Models is selected.
Choose space group.
Start Edit Edit crystallographic ID’s of Bij can be Bij= 0 known by
parameters of each phase
specified at once Switch iso/anisotropic
displacement
‘symmetry’ cannot
parameters be entered
Fix or vary parameters, or

Add/Delete a site All ID’s of x, y, z can be specified at once put parameters under
constraints
How to specify when several chemical species occupy a site
Name　chem_species1　ra6o1　chem_species2　ra6o2
Edit
Chemical
Species
Common Crystallographic Parameters 22

４．Window: Diffractometer
Window: Diffractometer is selected.
By ＋ and ー buttons,
you can add or
reduce the number of
parameters.
23
５．Convergence Conditions Tab 7．Logs Tab
Select the least squares method. Logs Tab
Tab: Convergence
Conditions
Smaller value is The path of the files

10
better initially. used in the analysis
Initially, non separate is recommended.

If convergence is not attained easily, You can go back to the past analysis,
changing this might improve referring to the past record.
the convergence sometimes.
6. Constraints Tab
Constraints Tab
Check the box to link
with ID’s in the
crystal structure
model. If not checked,
set ID’s manually. Inactive Constraints: initially constraints
read from zdf file are written here.
Then, Those generated from symmetry
Active Constraints: are recorded. Two times histories are
Constraints generated automatically from symmetry + record. This window will be useful to
constraints imposed manually (constraints between copy constraints from here and paste
other sites are not generated automatically) to the left window.
Write down the

constraints here.
Chapter 5 Basic Manual of Z-Rietveld
4.１ Start new analysis
① Select‘New analysis…’. ① Click.
① Specify a histogram file (diffraction data) with the name of‘xxx.histogramIgor’.
20
② Click‘Select diffractometer file,,’and ③ Click‘Save Experimental
select xxx.zDiffractoMeter in which Data’.
diffractometer information is included.
③ When you specify a name xxx, a

file with a name of xxx.zrietveld is
created and a‘diffraction patern
window’is displayed. All your
analysis is saved in xxx.zrietveld.
21
④ Input crystal structure data from a file with cif, zdf format.
Macintosh window
22
④ You can also input crystal structure data by hand.
1) Select Crystal
Structure Models.
Start Edit
Select Space
Group from a
table
Edit crystallographic
parameters of each phase
Add/Delete a site
Z-‐Code講習会 2016/03/28-‐30 29
⑤ Specify region within which Bragg reflections are generated.
3) Change the region

2) Click by drag.
1) Select d for abscissa. (by click, abscissa changes to TOF, d, Q,,,,.)
Bragg-peak-ranges are
displayed here, but you
do not have to touch it. Hint to Bragg reflection generation is as follows. If you
specify the region too wide in smaller TOF, it will take
too much time (just waste of time and CPU). It is noted
that the number of reflections increases with 1/d3)
30
⑥ Specify the excluded regions. ⑥ Add excluded region.
excluded region
2) Change the
region by 5) You can change the
click&drag. 1) Click. region by click&drag. 4) Click the box.
3) Change the
region by
click&drag. Excluded region is
noted here.
Note that the excluded regions

should be set within the region
of Bragg reflections. 31
⑦ Specify analysis conditions.
１）Diffractometer Tab.
Extinction correction:
If you set the value as small as 0.1, extinction correction
will not work. Recommended initially.
Ex6nc6on Corec6on
Click.
Preferred Orienta6on
Preferred orientation correction:
In neutron diffraction, we do not use
Absorp6on Correc6on the correction initially. So fix it at 1.0.
If absorption is not Radius of sample holder

severe, do not worry
about this value.
If you push this button, you can select one of
Usually, the deferent absorption formulae.
measured
ant fix.
Scattering angle (used for

absorption correction)
If absorption is small, you do not
have to change this value. 32
⑧ Specify parameters and parameter labels, etc.:
scale factors and conversion parameters
If you notice that the scale factor

is too large, change the initial
value.
Conversion between t (time-of-

flight) and d-spacing; written in
the xxx.zDiffractoMeter file
supplied by the instrument group.
18
⑧ Specify parameters and parameter labels, etc.: profile parameters.
A profile function specified in .zdiffractometer file is shown.
If the fitting is not improved, push

this button. Profile parameters go
back to the initial ones.
You can specify F (fix) or a

(vary for phase a). If there is
another phase with the name
b, you can specify the
parameter to be the same as
that of phase a.
It is recommended
When you place your cursor
initially to fix global
on Quick button, the present
parameters (F) by
labels (F or V) will be
clicking this button.
displayed. You can toggle F/
V by the click of a parameter.
You can select the preset
labels by Preset button.
34
⑧ Specify parameters and parameter labels, etc.: convergence conditions.
Convergence Conditions
Smaller value is better initially.
10
If convergence is not attained easily, changing this might improve

the convergence sometimes.
29
⑨Start the Rietveld analysis.
Push these buttons three times:

1st : specify the constraints.
2nd : generate reflections.
3rd : start the Rietveld analysis.
This example shows that the scale

factor is too large after the 2nd button-
push. Then decrease the scale factor
by 1/10 and push the 3rd button.
21
5.2. Continue or go back to the previous analyses
(1) If you want to continue the previous analyses,

Read xxx.zrietveld file. Then, you can restart from
where you have stopped previously
(2) If you want to go back to a previous analysis and continue analyses,
Select one of histories
Restore history
5.３ Automatic analysis of continuous multi-points data
(datasets: temperature, pressure, etc.)
Begin with usual analysis. Multi dataset analyses screen Select parameters
Then, push this button. to display.
Display window
Select data.
You can specify
at one time.
Give name to analysis

file (initial name,
deference, unit). Result of analysis Start the multi-
is shown. points analyses.
Specify either of them.

23
5.4 You can add histogram during the analysis
Multi-histogram analysis
You can add histogram and continue your analysis.
Add histograms.
Multi-histogram analysis
24
5.５ Constraints and parameter flags (Fix, Vary, Constraints)
(1) Parameters with choses of fix (F) or vary (V)
extinction correction parameter (crystallite size), prefered orientation

correction parameter (March-Dollase funciton’s parameter, r), background
parameters, absorption correction (density of powder), scale factor,
conversion parameter, lattice parameters
You can select F

or V
(2) Parameters with choses of fix (F) or vary (V) or depend (D) on other
parameters
　　Crystal structure parameter, weight ratio, profile parameters
40
Profile parameters can be refined independently from those of other phases, or
under constrained (to be the same as those of other phases)
Ex) ‘sig01’of phase Ex) ‘sig01’ of phase

‘Rutile’ is refined. ‘Rutile’ and that of phase
‘Anatase’ is the same:
sig01(Rutile) = sig01(Anatase)
Notice: Initial values of profile

parameters should be the same
for all phases
Ordinary, multi-phase analysis starts with keeping

profile parameters to be the same among
different phases. Then, you may have to refine
independently as the example clearly shows,
where shape of Bragg peaks are different. 41
Instead of the constraints between parameters P and Q, specify the constraints between d(P) and d(Q).
1．Atomic displacement parameters:
if you want P = Q, you set their initial values to be the same and d(P) = d(Q).
２．Occupancy or mass ratio:
If you want P + Q = 1, then the initial values should be P + Q = 1 and d(P) = -d(Q).
1) Constraints expected from symmetry opera6on are automa6cally generated: lajce

parameters, coordinates, anisotropic displacement parameters
2) The user should specify flags of coordinates and displacement parameters between
different sites
3) The constraints introduced by the user cannot be generated, then the user should copy
somewhere (in case)
•  Occupancy dO : 　　
　　example）dO(a:2) = -dO(a:3), initial value O(a:2) + O(a:3) = 1,
where O(a:2) and O(a:3) are occupancies of atoms with
labels 2 and 3 in phase a. Write down the above equations
to the window of Constraints.
•  Isotropic displacement parameter dbeta : 　
example）dbeta(a:2) = dbeta(a:3), initial value beta(a:2) = beta(a:3). Window of Constraints
　 Write down the above equations to the window of Constraints.
•  Atomic cordinates dX, dY, dZ : 　
　 example）dX(1:O2) = dY(1:O2), initial value X(1:O2) =
Y(1:O2), where X(1:O2) and Y(1:O2) are X and Y
coordinates of the label O2 atom in phase 1.
・ Anisotropic displacement parameters:
　 dbeta11, dbeta22, dbeta33, dbeta12, dbeta13, dbeta14
Write down the constraints
　 are automatically specified. here.
•  Mass ratio dM：　
example）dM(1) = -dM(2). 　　 27
Example: Constraints and Parameter’s Flag
Label Atom Mul6plicity Occupancy
Rb4Cu16I7.2Cl12.8
1 Cl 12 1.0000
2 Cu 24 0.3693 O(RCIC:2): Occupancy of Cu (Label 2) of RCIC (Phase)
3 Cu 24 0.2428 Constraints:
24*O(RCIC:2) + 24 * O(RCIC:3) + 8 * O(RCIC:4) = 16
4 Cu 8 0.1638
5 I 8 0.9000 In Z-‐Rietveld, the constraints are given in the form of ‘devia6on’. The
6 Cl 8 0.1000 ‘devia6on’ equa6on is as follows.
24*dO(RCIC:2) + 24 * dO(RCIC:3) + 8 * dO(RCIC:4) = 0　then
7 Rb 4 1.0000 24/8*dO(RCIC:2) + 24/8 * dO(RCIC:3) + 8/8 * dO(RCIC:4) = 0
à　dO(RCIC:4) = -‐ 3*dO(RCIC:2) -‐ 3 * dO(RCIC:3)
Label Atom Mul6plicity Occupancy x y z B
1  Cl 12 1.0000 0.12500 0.15016 0.40016 2.388
4 Cu 8 0.1638 0.15949 0.15949 0.15949 6.328
1  Cl 1/8 y = y + ¼ dY(RCIC:1) = dZ(RCIC:1)
Constraints dX(RCIC:4) = dZ(RCIC:4)
4 Cu x = x = x
Equa6onsà dY(RCIC:4) = dZ(RCIC:4)
(No6ce) The Ini6al parameter should be wri[en as 0.40016 = 0.15016 + ¼ 43
Chapter 6　Spallation Neutron and Time of Flight Method
Under Construction
Chapter 7 Functions used in Z-Rietveld
１．理論回折強度
飛行時間中性子回折法（TOF法）
飛行時刻TOFがtiに等しいときの理論回折強度は、ブラッグ反射の強度とバックグラ
ウンド関数の和で表される。
2
f (ti ) = sA ti ( )∑m K
K FK E ( λK ) L ( λK ) PK Φ ( ΔtiK ) + yb (ti )
2
s スケール因子 Fk 構造因子 Pk 選択配向補正因子（中性子では殆ど無視できる）
A(ti ) 吸収補正因子 Ek 消衰効果補正因子 Φ(ΔtiK ) プロファイル関数　（ブラッグ反射の形）
mk 多重度 L(tk ) TOF法のローレンツ因子 ΔtiK ブラッグ角tKと散乱角tiの差

€
€ yb (ti ) バックグラウンド関数
€
角度分散型（Ｘ線、研究用原子炉）
€
散乱角2θiにおける理論回折強度は、ブラッグ反射の強度とバックグラウンド関数の
和で表される。

2
( ) ∑m
f 2θ i = s K ( ) ( ) ( ) ( )
FK S R θ K A θ K D θ K L θ K PK Φ Δ2θ iK + yb 2θ i ( ) ( )
K
SR (θ i ) 表面粗さ補正因子 L(θ k ) ローレンツ・偏光補正因子
（実験室Ｘ線回折でブラッグブレンターノ光学系の時）（角度分散法とTOF法で異なる、偏光因子はＸ線の場合）
A(θ i ) 吸収補正因子（光学系によって異なる） (

Φ Δ2θ iK ≡ ) ∑ w Φ (2θ − 2θ )
j i K,j
€ D(θ i ) 照射幅一定スリット用補正因子 € j
波長が複数ある場合は、波長の比 wjと各波長に対する2θK,J
（実験室Ｘ線回折でブラッグブレンターノ光学系、かつ、試料照射幅を一定とする場合の時）
２．Relation between lattice spacing d and TOF / ２θ
２−１．Relation between lattice spacing d and TOF
TOF is approximated by a polynomial formula of lattice spacing d
TOF = c0 + c1d + c2 d 2 + ⋅⋅⋅
２−２．Peak shift functions
Zero-point shift parameter(Z), specimen displacement parameter (Ds),

Conven6onal peak shiV func6on specimen transmission parameter (Ts)
New peak shiV func6on
here
this is a scale transforma6on to the domain
of this func6on [-‐1,1]
46
1/d = h a* +k b* +l c* +2klb*c*cos(α*)+2lhc*a*cos(β*)+2hka*b*cos(γ*) = h A + k B+l C+2klD+2lhE + 2hkF
３．Calculation of lattice parameters and their constraints

　In the Rietveld method, A, B, C, E, D, and F are refined instead of lattice
parameters a, b, c, α, β, γ. Here, A = a*a*, B = b*b*, C = c*c*, D = b*c*cos(α*), E =
a*c*cos(β*), F = a*b*cos(γ*), and a*, b*, c*, α*, β*, γ* are reciprocal lattice parameters.
Lattice spacing d can be calculated from A〜F as
1/d2 = h2a*2+k2b*2+l2c*2+2klb*c*cos(α*)+2lhc*a*cos(β*)+2hka*b*cos(γ*)
= h2A + k2B + l2C + 2klD + 2lhE + 2hkF
Constraints related with the crystal system are imposed on A〜F.
  onoclinic （b principal axis）D = F = 0、
M
Trigonal (rhombohedral) A = B = C、D = E = F
Trigonal（hexagonal lattice）and hexagonal　A = B = 2 × F、D = E ＝ 0
 Constraints for trigonal (hex) and hexagonal systems：
　　dA(a-phase) = 2 * dF(a-phase)、dB(a-phase) = 2 * dF(a-phase)
　　The IDs for A〜F are D, D, V, F, F, V, and are generated by Z-Rietveld.
If you are not sure for constraints, please remove all content in the constraints condition widows
(select all and delete them). Once you push ‘Run’ button, constraints condition equations are
automatically generated and written into the constraints condition window in the form of difference
equations.
Notice; the constraints by a user cannot be generated, then the user should copy somewhere
In that case, however, the constraints you have added are not generated automatically. So it is necessary
to input the constraints again. 47

7.4 Extinction correction
Intensity formula
2
( ) ( ) ( ) ( )
f ti = s∑ mK FK E λ K A λ K L λ K PK Φ ΔtiK + yb ti( ) ( )
K
Correction factor by Sabine

　T.M. Sabine, Acta Cryst. A44, 368(1988), T.M. Sabine et al., Acta Cryst. A44, 374(1988)
E(λ)＝ELcos2θ+ EBsin2θ
#
% 2
% 1− 0.125X − (3 / 128) X 2 − (15 / 1024) X 3
{ } X >1
EL = $ πX
%
% 1− 0.5X + 0.25X 2 − (5 / 48) X 3 + (7 / 192) X 4 X ≤1
&

1 X ＝ (K×nc×λ×g)2×|F|2
EB = K ＝ 1.0：shape factor for a cube
1+ X
θ：scattering angle
nc：inverse of the unit-cell volume
g：particle size（μ）
29
7.5 Preferred orientation correction
2
Intensity formula f (ti ) = s∑ mK FK E ( λ K ) A ( λ K ) L ( λ K ) PK Φ ( ΔtiK ) + yb (ti )
K
mK
1 −3 2
March-Dollase function PK =
mK
∑(r 2
cos α j + r sin α j )
2 −1 2
j=1
・When there is no preferred orientation, r = 1.

・We take the preferred orientation vector normal to the cleavage plane in
the plate-like crystal and along the needle in the needle-like crystal.
・αj is an angle between the preferred orientation vector and the
scattering vector of the j-th reflection.
・In order to prevent the preferred orientation parameters to diverge, we
set the upper and lower limits of the parameters.
7.６. Absorption Correction
Angle dispersive neutron diffraction
No correction
cylinder Ahkl = exp[(−1.7133 + 0.0368sin 2 θ )µr + (0.0927 + 0.3750sin 2 θ )(µr) 2 ] r: radius
sphere Ahkl = exp[(−1.5108 + 0.0315sin 2 θ )µr + (0.0951+ 0.2898sin 2 θ )(µr) 2 ] r: radius
plate A = exp(−µ d) d: thickness of a plate

€
TOF neutron diffraction
€
No correction
cylinder Ahkl = exp[(−1.7133 + 0.0368sin 2 θ )µr + (0.0927 + 0.3750sin 2 θ )(µr) 2 ] r: radius
sphere Ahkl = exp[(−1.5108 + 0.0315sin 2 θ )µr + (0.0951+ 0.2898sin 2 θ )(µr) 2 ] r: radius
plate A = exp(−µ d) d: thickness of a plate

€
Bragg=Brentano
€
No correction In Bragg-Brentano geometry, A(θ）is constant.
Debye=Scherrer
cylinder Ahkl = exp[(−1.7133 + 0.0368sin 2 θ )µr + (0.0927 + 0.3750sin 2 θ )(µr) 2 ] μ: linear absorption constant
r: radius of capillary
Parallel beam reflection-type
　No correction
€
Parallel beam transmission-type
t ⎛ s ⎞
A(θ i ) = exp⎜⎜ − a ⎟⎟
t : specimen thickness、
cosθ i ⎝ cosθ i ⎠ 50
Sa : sum of μ X thickness for specimen and its supporting film
Absorption correction for cylindrical specimen
Ahkl = exp[(−1.7133 + 0.0368sin 2 θ )µr + (0.0927 + 0.3750sin 2 θ )(µr) 2 ]
μ is a linear absorption coefficient (absorption cross section / unit
volume), and given by
μ＝σ×λ×PD /(w×1.8)
λ ： wavelength
€ r ： radius of specimen holder
σ ： absorption cross section/unit cell at λ＝1.8A σ= ∑σ j
n jo j
PD ： density of powder atom j
w ： unit cell weight w = ∑ w j n j o j 6.0221415×10

atom j
23
( )
wj, nj, oj, are atomic weight, multiplicity, occupancy of the site j
T.K.D.Rouse And M.J.Cooper, Acta Cryst., A26, 682(1970)

Absorption corrections for neutron diffraction
51
７.7. Lorentz factor correction
Lorentz polarization factor for angle dispersive XRD, L(θK)
1− u + ucos2 2θ M cos2 2θ K
L(θ K ) = （2θM is a monochrometer scattering angle, 2θK is a scattering angle）
2sin 2 θ K cosθ K
In Bragg-Brentano geometry, u = 0.5（characteristic X-ray）、ca 0.1（synchrotron radiation, ask who in charge）
Lorentz factor for angle dispersive neutron diffractometry, L(θK)

Since u = 0, 1
L(θ K ) = 2
2sin θ K cosθ K
Lorentz factor for TOF diffractometry, L(θK)
Bragg peak is stronger in longer d
and in higher 2θ (L ∝d4sin2θ). To
λK4 2 2 4 2
2
2 λK 2
2
4 sin θ K observe Bragg peak at a particular
L(λK , θ K ) = 2 = 4 λK dK = 16dK sin θ K = 16 pi 2 = 16 pi
sin θ K QK QK4 d or Q, it is worth to consider the
use of longer λ and larger 2θ.
Correction for constant irradiation width (variable slit) in Bragg=Brentano geometry
The right formula is used only when irradiation width is constant in Bragg=Brentano ( 2 ,
2 tan θ i * ! Rg $ Rg *
geometry. For other geometry, Ｄ（θi）=1. Specimen radiation width ls (mm)，divergence D (θ i ) = ) # & +1 − -
ω * " ls cosθ i % ls cosθ i *
angle at lowest angle ω (°)，goniometer radius Rg (mm) + .
Surface roughness parameters for Bragg=Brentano Geometry

this factor is applied only for Bragg=Brentano Four types of functions can be used
SR (θ i ) = 1− p exp (−q ) + p exp (1− q sin θ i ) SR = rs "#1− p exp (−q ) + p exp (−q sin θ i )$% + (1− rs )"#1− t (θ i − π 2 )$%
SR (θ i ) = 1− t (θ i − π 2 ) pq (1− q sin θ i ) p, q, t, r are refined parameters.

SR = 1− pq (1− q ) −
sin θ i All functions are normalized as SR = 1 when 2θ= π/2.
7.8 Background Functions
BG func6on 1 Legendre　polynomials
M
yb ( qi ) = ∑ b j Fj ( qi )
j=0
" 2 j −1 % " j −1 %
Fj ( qi ) = $ ' i j−1 ( i ) $
q F q − ' Fj−2 ( qi )
# j & # j &
bj: refined parameters　
BG func6on 2 Automa6c Es6mates　ｘ　Legendre　polynomials

40
histogram
BG func. (upper right green)

35 BG(Legendre x estimated)
BG(estimated)
30
＝Automa6c Es6mates
25
20
（upper right blue, by ‘Sliding

15
10
Bar’ immediately calculated

5
0
20 30 40 50 60 70
by the Sonneveld method) 　 7
6
2
Ｘ　Legendre　polynomials
5
This example exaggerates 4
（lower right, calculated by

3
the performance of the 2
the Rietveld method)

1
feature of this BG func6on 0

20 30 40
2
50 60 70
Select one of two

background func6ons
Specify number of data points

used in automa6c es6mates 53
7.9 Profile function
Definition: the function that specifies an individual Bragg reflection
profile is called the local function (its parameters such as FWHM etc.
are local parameters), and wavelength or scattering-angle dependence of
local parameters is called the global function.
Global parameters
Local parameters
54
The spectrum from a moderator of
7.9 Profile function a spallation neutron source
consists of a slowing-down
component and a thermalized
component (Maxwellian). Their
ratio depends on wavelength with
Neutron spectrum
a switch function R. Generally,
neutron pulses from a slowing-
Slowing-down down region are sharp while those
region Maxwellian from a thermalized region are
broad. Then observed neutron
pulses consist of sharp and broad
peak in the ratio of R.
Bragg reflections are convolution
of this pulse with geometrical
λ effects from optics and instrument,
Peak is sharp. further with intrinsic broadening
Peak is broad.
from samples imperfection.
(1-R) x + R x
R : switch function 31
TOF Profile Func6on (type 0, type 0m)
Neutron Spectrum
convolu6on
α β
Maxwellian region
Slowing down Pseudo Voigt
region Exponen6al
Func6on Func6on
λ
geometrical effects from
Sharp Peak Broad Peak op6cs and instrument, as
well as intrinsic broadening
from samples imperfec6on
(1-‐R) x
β1
+
R x
α α
β0
Pseudo Voigt Func6on
R : switch func6on 56
TOF profile function Type 0 & 0m function:　local parameter
Detailed explana6on
W (Δt) = {(1− R ) Eα , β1 + REα , β0 } ⊗ P
Exponential function
(1-‐R) x
β1
+
R x
α α
(instrument dependent) β0
% αβ
' eαΔt ( Δt ≤ 0 ) Exponential fn. Pseudo-‐Voigt fn.
' α+β
Eα , β ( Δt ) = &
' αβ e− βΔt ( Δt ≥ 0 )
' α+β
(
Pseudo-Voigt function (sample and instrument dependent)
P ( Δt, H COM ) = η L ( Δt, H COM ) + (1− η ) G ( Δt, H COM )
1
Δt 2
H 1 " 4 ln ( 2 ) % −4Hln2(2) Δt 2
2
1 −
L ( Δt, H L ) = L 2 G ( Δt, H G ) = $ e L = e 2 σ G2
2π Δt + ( H L 2 )2 2 '
# π HG & 2πσ 2
G
Lorentz function Gauss function

2 3
! HL $ ! HL $ ! HL $
η = 1.36603# & − 0.47719 # & + 0.11116 # &
H
" COM % H
" COM % H
" COM %
1
5 4 3 2 2 3 4 5 5
H COM = (H + 2.69269H H L + 2.42843H H + 4.47163H H + 0.07842H G H + H )
G G G L G L L L
Voigt function V (Δt, H L , H G ) = L(Δt, H L ) ⊗ G(Δt, H G ) 57

TOF Profile Func6on Type 0 func6on：　Global Parameter
Gaussian Width
σ G2 = σ 02 + σ 12 d 2 + σ 22 d 4
Lorentzian Width
H L = γ 0 + γ1d + γ 2 d 2
α ! = α 0 ( const.) α: Coef. Of Rising Exp.

β1! = β1,0 ( const.) β1: Coef. Of Decaying Exp.
β0,1
β0! = β0,0 + β0: Coef. Of Decaying Exp.
d
Instrument func6on: Basically Fix

R:　Ra6o of Eα,β1 and Eα,β0
R = exp (−r0 d 2 ) σ G2 = σ 02 + σ 12 d 2 + σ 22 d 4
H L = γ 0 + γ1d + γ 2 d 2
Width from Crystallite-‐Size Effect
+ Instrumental contribu6on
58
Width from Residual Strain Distribu6on Effect + Instrumental contribu6on
Profile Func6on of TOF Diffractometry
Type0m Func6on: Global Parameters
1 Rise指数関数の係数α
α! =
c1 + c2 d
Decay指数関数の係数β1
(
β1! = β1,0 const. )
β0,1 Decay指数関数の係数β0
β0! = β0,0 +
d
R:　Ra6o of Eα,β1 and Eα,β0 装置関数なので原則固定
c3
R = c1 × exp −c2 d ( ) Gauss関数の幅
Lorentz関数の幅
Anisotropic Broadening
Residual Strain Distribu6on
Effect + Instrumental Crystallite-‐Size Effect +
Instrumental 59
How to obtain effective strain/crystallite size (type0, type0m )
一般には、装置関数として充分にシャープな標準試料を解析すると、ガウス関数のσ1のみ少し大き
く、γ1、γ2、σ2はゼロに近いことが期待される。しかし、分解能の低い装置ではそうでないため、
有効歪みと有効結晶子サイズの導出にあたって、装置の寄与の分を差し引く必要がある。なお、
GSASマニュアルでは、γ1、γ2、σ2へ装置の寄与はゼロとしている。
σ G2 = σ 02 + σ 12 d 2 + σ 22 d 4 + (σ 1e2 d 2 + σ 2e
2
d 4 )cos 2 φ
ガウス成分の半価幅HGとσGの関係 σ G = H G 8ln ( 2 )
H L = γ 0 + γ1d + γ 2 d 2 + (γ1e d + γ 2 ed 2 )cos φ 半価幅HL

Effective 有効歪みは、通常がGauss型であり、σ1の数値に表れる。σ1から装置の寄与σ1(装
strain 置)を引く（ガウス関数G1(幅g1)とG2(幅g2) のたたみ込み関数G3の幅g3について
g32=g12+g22なので二乗で引く）。また、Lorentz型の歪みの報告もあるため、一応、
記載しておく（ローレンツ関数L1(幅l1)とL2(幅l2) のたたみ込み関数L3の幅l3について
l3=l1+l2なので線形で引く）。
ns late
tra
Gaussian strain (most cases) I will ge soon
a
8ln 2{σ 12 − σ 12 (inst)} If there is anisotropic strain this p
eG = 8ln 2{σ 12 + σ 1e2 − σ 12 (inst)} 8ln 2{σ 12 − σ 12 (inst)}
conv(1) eG ( parallel) = eG ( perp) =
conv(1) conv(1)
Lorentzian strain
γ − γ (inst) If there is anisotropic strain
eL = 1 1 γ + γ − γ (inst) γ1 − γ1 (inst)
conv(1) eL ( parallel) = 1 1e 1 eL ( perp) =
conv(1) conv(1)
Effective crystallite size
先に述べたように、分解能の低い装置では、装置の寄与の分を差し引く必要がある。ここでは、γ2、
σ2へ装置の寄与（GSASではゼロとしている）。
一般に、粒子サイズに分布があるときのプロファイルはローレンツ型になることが知られ、通常はロー
レンツの半値幅から有効粒子サイズを求める。
シェラー定数Kは積分幅を用いると1だが半値幅では0.94(ガウス関数)、0.89 (ラウエ関数)、
0.6366(ローレンツ関数）となる。関数型によりかなり値が異なることに注意が必要。
Gaussian crystallite size

Anisotropic crystallite shape
K 8ln 2{σ 22 − σ 22 (inst)}
= 8ln 2{σ 22 + σ 2e
2
− σ 22 (inst)} 8ln 2{σ 22 − σ 22 (inst)}
DG conv(1) K K
= =
DG ( parallel) conv(1) DG ( perp) conv(1)
ans late
Lorentzian crystallite size tr
I will ge soon
a
K γ 2 − γ 2 (inst) Anisotropic crystallite shape this p
=
DL conv(1)
K γ + γ − γ (inst) K γ − γ (inst)
= 2 2e 2 = 2 2
DL ( parallel) conv(1) DL ( perp) conv(1)
Distribution version
How to obtain effective strain/crystallite size (type0, type0m )
一般には、装置関数として充分にシャープな標準試料を解析すると、ガウス関数のσ1のみ少し大き
く、γ1、γ2、σ2はゼロに近いことが期待される。しかし、分解能の低い装置ではそうでないため、
有効歪みと有効結晶子サイズの導出にあたって、装置の寄与の分を差し引く必要がある。なお、
GSASマニュアルでは、γ1、γ2、σ2へ装置の寄与はゼロとしている。
有効歪みは、通常がGauss型であり、SigmaSquare1（σ12）数値に表れる。
Effective SigmaSquare1から装置の寄与SigmaSquare1 (Inst)を引く（ガウス関数G1(幅g1)と
G2(幅g2) のたたみ込み関数G3の幅g3についてg32=g12+g22）。また、Lorentz型の歪
strain みの報告もあるため、一応、記載しておく（ローレンツ関数L1(幅l1)とL2(幅l2) のたた
み込み関数L3の幅l3についてl3=l1+l2）。
Gaussian strain If there is anisotropic strain

8ln 2{SigmaSquare1− SigmaSquare1(Inst)}
eG = 8ln 2{SigmaSquare1+ SigmaSquare1e − SigmaSquare1(inst)}
conv(1) eG ( parallel) =
conv(1)
8ln 2{SigmaSquare1− SigmaSquare1(Inst)}
eG ( perp) =
conv(1)
Notice; SigmaSquare is already squared
If there is anisotropic strain

Lorentzian strain
Gamma1+ Gamma1e − Gamma1(inst)
Gamma1− Gamma1(inst) eL ( parallel) =
ns late
eL = conv(1) tra
conv(1) I will ge soon
a
eL ( perp) =
Gamma1− Gamma1(inst)
this p
conv(1)
Distribution version
Effective crystallite size
Gaussian crystallite size

K 8ln 2{SigmaSquare2 − SigmaSquare2(inst)} K 8ln 2{SigmaSquare2 + SigmaSquare2e − SigmaSquare2(inst)}
= =
DG conv(1) DG ( parallel) conv(1)
K 8ln 2{SigmaSquare2 − SigmaSquare2(inst)}

=
DG ( perp) conv(1)
Scherrer constant K equals to

0.94 in Gauss function
Lorentzian crystallite size

K Gamma2 − Gamma2(inst)
= K Gamma2 + Gamma2e − Gamma2(inst)
DL conv(1) =
DL ( parallel) conv(1)
K Gamma2 − Gamma2(inst)
=
DL ( perp) conv(1)
Scherrer constant K equals to 0.6366 in

Lorentz function
Type II function:　local parameter
Simple explana6on Pseudo-Voigt fn. Exponential fn.
W (Δt) = PΔt<t1 + (1− R)EΔt>t1 (Δt, γ 1) + REΔt>t1 (Δt, γ 2)

η=0
Pseudo-Voigt function (sample and instrument dependent)

P ( Δt, η, H L , H G )Δt<t1 = η L ( Δt, H L ) + (1− η ) G ( Δt, H G )
η =0 forΔt>0
1
H 1 " 4 ln ( 2 ) % −4Hln2(2) Δt 2
L ( Δt, H L ) = L 2 2
2π Δt + ( H L 2 )2 G ( Δt, H G ) = $ 2 '
e L
# π HG &
Lorentz function Gauss function
Exponential function (sample and instrument dependent)

E ( Δt, γ ) =Aexp (−γΔt )
64
Profile Function of Angle Dispersive Diffraction
Type A-I function:　local parameter

Pseudo-Voigt function
P ( Δt, H COM ) = η L ( Δt, H COM ) + (1− η ) G ( Δt, H COM )
1
Δt 2
H 1 " 4 ln ( 2 ) % −4Hln2(2) Δt 2
2
1 −
2 σ G2
L ( Δt, H L ) = L 2 G ( Δt, H G ) = $ 2 '
e L = e
2π Δt + ( H L 2 )2 # π HG & 2πσ 2
G
Lorentz Function Gauss Function

2 3
! HL $ ! HL $ ! HL $
η = 1.36603# & − 0.47719 # & + 0.11116 # &
" H COM % " H COM % " H COM %
1
H COM = (H G5 + 2.69269H G4 H L + 2.42843H G3 H L2 + 4.47163H G2 H L3 + 0.07842H G H L4 + H ) 5 5
L
When η and HCOM satisfy the above equations, the Pseudo-Voigt function
will be the good approximation of the Voigt function （Thompson et
al(1987)）
(Voigt function) V (Δt, H L , H G ) = L(Δt, H L ) ⊗ G(Δt, H G ) 65

Type A-I function:　Global parameters
1
Gauss width
( 2 2
σ KG = Utan θ K +Vtanθ K +W + Psec θ K ) 2
Lorentz width
( ) (
H KL = X + Xecosϕ secθ + Y +Yecosϕ tanθ )
ϕ is an angle between hkl and user defined hkl_a
66
Type A-I function:（Peak asymmetry by Howard)
Make a asymmetric peak from symmetric peaks

n
1
Φ!(Δ2θ iK ) = ∑
3(n −1) j=1
g j Φ(Δ2θ iK
! )
" = Δ2θ iK + f j As cot 2θ K

Δ2θ iK Parameter As
Type A-I function:（Peak asymmetry by Finger）　

Diffractometer Radius, L, sample and detector height, H, S
asymmetry due to axial divergence

N # W (δ ) P ( ΔT − δ ) &
∑ wi % i i
S/L
(
2
L sin 2θ i=M $ % h ( i)
δ cos δi (' Parameters
H ( ΔT ) =
# W (δ ) &
H/L
N
4HS
∑ wi %% h (δ ) cos
i
δ
(
i=M $ i i(' 67
Split Type Pseudo Voigt function:　Local parameters
Different Widths at high angle (h) and low angle (l) :
A; asymmetry parameter,
W1: FWHM (Lorentz)= W2: FWHM(Gauss)
W! W!
C A, ηl , ηh η! L x, + 1 − η! G x, , x≤0
P!!! x = 1 + A!! 1 + A!!
W! W!
C A−1 , ηh , ηl η! L x, + 1 − η! G x, , 0<!
1+A 1+A
Here
1 1
L x, W ≔
πW x!
1+
W !
ln2 x!
G x, W ≔ exp −ln2 !
πW W
Parameters A,ηl,ηh,W1,(=W2) 68
Split Type Pseudo Voigt function:　Global parameters
ηl = ηl 0 + ηl1 (2θ K ) Low angle side

Ratio of Lorentz and Gauss components
ηh = ηh 0 + ηh1 (2θ K ) High angle side
W1 = W2 = [(U +Ue cos2 ψ K )tan 2 θ K + V tan θ K + W '+ Pe (cos ψ K secθ K )2 ]1/2
W1: FWHM of Lorentz Function, W2: FWHM of Gauss Function
a0,a1,a2,ηl0,ηl1,ηh0,ηh1,U,Ue,V,W,Pe
69
Chapter 8 Files used in Z-‐Rietveld
1. Lists of Files

Input files
Intensity (histogram) file xxx. histogramIgor
diffractometer file yyy.zDiffractoMeter
(Crystal structure file xyz.cif、xyz.zdf)
Output file
Rietveld file xxx.zrietveld

About diffractometer files:
* diffractometer files for J-‐PARC diffractometers are presented by
instrument groups
* You can make your diffractometer files using template files (described in this document)
+ Laboratory XRD: Lab_XRD.zDiffractoMeter
+ Reactor ND: AngD_ND.zDiffractoMeter
+ Syn. Rad. DS_XRD with Split Voigt func1.：　SR_SplitPV.zDiffractoMeter
wavelength = 1.52904 A
+ Syn. Rad. DS_XRD with Split Voigt func1.： SR_CeO2_SPV.zDiffractoMeter
wavelength = 0.5 A
+ Syn. Rad. DS_XRD with A1 func. (Finger): SR_A1FCJ.zDiffractoMeter
wavelength = 1.52904 A
70
2. File Format1 Histograms (Intensity data)
（format　xxx. histogramIgor)
Angle Dispersive (XRD, Reactor, Synchrotron Radia6on)
IGOR Angle Dispersive (reactor, weighted data)
WAVES twotheta, yint
IGOR
BEGIN WAVES twotheta, yint, yerr
2.50 132.464
BEGIN
2.55 146.248 11 76 8.7178
2.60 143.468
11.05 58 7.61577
,,, 。。。
END END
TOF method TOF method2
IGOR IGOR
WAVES tof, yint, yerr, nc WAVES/O tof, yint, yerr
BEGIN BEGIN
1001 0.219408 0.062797 1 1500.00000 0.93105 0.02307
1502.00000 1.00195 0.02389
1003 0.162516 0.062525 1
….
,,, ….
74985 0.014995 0.049624 11 70548.00000 0.08370 0.03164
75007 0.022236 0.051774 11 70550.00000 0.11937 0.03775 71
END END
3. File Format 2 diffractometer file （format: xxx.zDiffractoMeter)
xxx.zDiffractoMeter format
xxx.diffractoMeter format (old)
[Beam type] Neutron
[Measurement method] Time Of Flight (windows: will be replaced)
[Peak posi6on]
<?xml version="1.0" encoding="UTF-‐8"?
[Intensity correc6on parameters]
>
[Value] 2E7
<!DOCTYPE plist PUBLIC "-‐//Apple//DTD

PLIST 1.0//EN" "h[p://www.apple.com/
[Background parameters]
DTDs/PropertyList-‐1.0.dtd">
[Value] 7.640060E-‐002 <plist version="1.0">
[ID] Vary
<dict>

<key>Global Fijng Range</key>
[Default profile model func6on iden6fier] Type2 <dict>
[Profile func6on]
<key>Peak Posi6on</key>
[Iden6fier] Type2
<dict>
,,,
<key>Begin</key>
[Profile func6on ini6al value]
<integer>4365</integer>
[Iden6fier] TypeA1 <key>End</key>
[U]
<real>35900</real>
[Value] 0.000362
[ID] Phase
[End] 72
　,,,
3. File Format diffractometer files （format: xxx.zDiffractoMeter)
[Beam type] X-‐Ray
[Measurement method] Synchrotron Radia6on
…..
[Diffracto meter parameter]
[Wave length]
[Value] 1.52904
…..

[Default profile model func6on iden6fier] TypeA1FCJ
[Profile func6on]
[Iden6fier] TypeA1FCJ
　…..

[Measurement method] Synchrotron Radia6on
…..
[Wave length]
[Value] 0.5
…..

[Default profile model func6on iden6fier] SplitTypePseudoVoigt
[Profile func6on]
[Iden6fier] SplitTypePseudoVoigt 73
…..
3. File Format diffractometer files （format: xxx.zDiffractoMeter)

[Measurement method] Dispersive Conver6onal Slit
…..
[Intensity correc6on parameters]
[Surface roughness parameters]
[Type] No Select
[Type1]
[q]
[Value] -‐0.1
[ID] Vary
[End]
…..
[Wave length]
[Value] 1.54056
[Wave length]
[Value] 1.5444
[End]
…..
74
４．How to make an intensity file (histogram file)
select
Select data in each line
Copy and paste diffrac6on data in this area

Lest; typical Lab XRD, Right: TOF diffractometer
IGOR IGOR
WAVES/O twotheta, yint WAVES/O tof, yint, yerr
Store data in histogramIgor
BEGIN BEGIN format of Z-‐Rietveld
15.00000 57.00000 1500.00000 0.93105 0.02307
15.02500 48.00000 1502.00000 1.00195 0.02389
…. ….
…. ….
100.97500 104.00000 70548.00000 0.08370 0.03164
101.00000 90.00000 70550.00000 0.11937 0.03775
END END 75

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2016.4.11 T.

Z-Rietveld for Windows ver.1.0

Add/Delete a site All ID’s of x, y, z can be specified at once

How to specify when several chemical species occupy a site

New BG func6on Automa6c Es6mates ｘ Legendre polynomials

BG func. (upper right green)

（upper right blue, by ‘Sliding

Bar’ immediately calculated

by the Sonneveld method) 7

This example exaggerates 4

（lower right, calculated by

the performance of the 2

the Rietveld method)

feature of this BG func6on 0

Select one of two

Specify number of data points

Conven6onal peak shiV func6on

Newly introduced peak shiV func6on

Scale transform of the domain of deﬁni6on[-­‐1,1]

Select one of two peak

You can select proﬁle func6ons

Others; read constraints from zdf

(1) Continue the previous analysis

(2) Go back to the previous analyses

Select one of histories

例）Al2O3 Al: β11=β22=2*β12, β13,β23=0

AVer repea6ng analyses, your proﬁle parameters

* Profile is a shape of a Bragg peak

1. (Use Default PRESETs) Parameters to be fixed /

Pawley method（ex. type0m） Since these are instrumental parameters,

By pujng ID = V individually, local parameters can be reﬁned

Intensity data are stored

Proﬁle informa6on is

In Mac, you can use

Powerful Pawley method

Magnetic Structure Analyses

Show the following parameters

Change the window after the

Delete old histories when it

You can select various windows (Crystal

‘A indicate the information of

You can change TOF (2theta )

Choose space group.

Fix or vary parameters, or

Common Crystallographic Parameters 22

Window: Diffractometer is selected.

Smaller value is The path of the files

Initially, non separate is recommended.

Write down the

① Select‘New analysis…’. ① Click.

① Specify a histogram file (diffraction data) with the name of‘xxx.histogramIgor’.

③ When you specify a name xxx, a

3) Change the region

Note that the excluded regions

If absorption is not Radius of sample holder

Scattering angle (used for

If you notice that the scale factor

Conversion between t (time-of-

A profile function specified in .zdiffractometer file is shown.

If the fitting is not improved, push

You can specify F (fix) or a

Smaller value is better initially.

If convergence is not attained easily, changing this might improve

New BG func6on Automa6c Es6mates　ｘ　Legendre　polynomials

by the Sonneveld method) 　 7

Scale transform of the domain of deﬁni6on[-‐1,1]

　　Crystal structure parameter, weight ratio, profile parameters

A(ti ) 吸収補正因子 Ek 消衰効果補正因子 Φ(ΔtiK ) プロファイル関数　（ブラッグ反射の形）

A(θ i ) 吸収補正因子（光学系によって異なる） (

BG func6on 2 Automa6c Es6mates　ｘ　Legendre　polynomials

by the Sonneveld method) 　 7

Type A-I function:　local parameter

Type A-I function:（Peak asymmetry by Finger）　