----DIFFRAC Evaluation Package

XRD
: 13426305642
email: tong.wang@bruker-axs.cn

XRD
: 13681303518
email: chongzhi.he@bruker-axs.cn

XRD
: 13811952478
email: ning.yang@bruker-axs.cn

AXS
11
5201:100081
:010-68486946, 68486947
:800-810-9066
: 010-88417855
Beijing Application Lab

1.

2. Evaluation-
3. Dquant-

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1.

1.1 X
1.2

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1.1 X

()
(,,S.G,
)
,,.
ODF,

,,

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1.2
---DIFFRAC Package
1. Diffrac Measurement Suite
2. Diffrac EVA ;
3. Diffrac Dquant(EVA)
4. Diffrac TOPAS 4:
a. :

b.
c. PawleyLe Bail:,
d. (,
)
e. Rietveld:,

5. Diffrac Plus TOPAS BBQ

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6.Diffrac Multex (ODF)

7. Diffrac LEPTOS
a. LEPTOS H X
Bond
Rocking ,

b. Diffrac LEPTOS R

c. Diffrac LEPTOS S
8. Diffrac Nanofit
9.

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2. Evaluation(EVA)-

2.1. EVA

2.2. EVA
2.3.

2.4. Eva
raw
XPC:\Program Files\Bruker AXS\DIFFPLUS\Tutorial
Win7C:\ProgramData\Bruker AXS\Tutorials\EVA
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2.1. EVA

Evaluation

(PDF) SQPIPVIP
*.BRML *.RAW *.EVA

EVA :
Scan, Pattern,Peak,Area Level
Scan (.raw.brml)
Pattern (DIFd-I )
Peak
Area
Level

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1. Title bar
2. Menu bar
3. Toolbar
4. Data command panel

5. View command panel

6. View window
7 . Data/view tree panel/
8 . Data/view property panel/

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()
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View tree panel

Data property panel

View property panel

Data tree panel

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EVA

(Scan)

File>Import Scan

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EVA

File>Save As

File>Open

EVA

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Y
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2.2 EVA

2.2.1
2.2.2
2.2.3
2.2.4 Pattern

2.2.5 Semi-Quantitative Analysis

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2.2.1

SiO2
SiO

, SiO

(
)d-I

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DIFd/I ;
:;

PDF)

;
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(
);
-;
();
;
,
;


(<1%wt) ;

;
,

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PDF, ;
d/I
d I I
;
m ,
500 nm;
;
PDFd/I

K
K1K2;

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2.2.2 PDF

,PDF COD PDF2

PDF4;
COD installationCODexe;
PDF2 PDF4 EVADSRD
CompilerPDF2PDF4
Build ( )
EVAPDF2PDF4
C: \ Documents and Settings \All Users\Application
Data\Bruker AXS\DSRD(Win7: C:\ProgramData\Bruker
AXS\DSRD),

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PDF2004

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PDF

2004PDF21-55 ,70-89,
16.3835; 2009PDF429.1440. PDF9
(SS-VVV-PPPP): .
a) (SS=00);
b) (SS=99);
c)
(ICSD,SS=01);
(CSD,SS=02);
ICDD-NIST (SS=03).
PDF 9 (SS-VVV-PPPP):
SS 99;
VVV ,,046;
PPPP ,SiO21416.

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2.2.3 Search/Match

1. C:\Documents and Settings\All

User\Application data\Bruker AXS\Tutorial\Bchips.raw
2.
3. :Dolomite ,Calcite Quartz
4.
5.
6. Clinochlore
7.

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1.

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2.
1). Data tree>>Tool>Search / Match (scan)
The Search / Match (scan)

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2). Chemical Filter

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-;
-;
-;
-;

27

3) Database Filter

database filter COD,PDF

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4) Candidate List>Match,
,,
+ ;
! Select candidates ,
Pattern List

2 theta
Range

Match ,tab Candidate List

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PDF Quality Marks

Calculated , Star (*)

Low precision :

Low precision pattern

Indexed : Good quality pattern with indexed lines

Blank : Pattern not meeting the Star, Indexed, or Low- Precision criteria
Star (*) : High quality pattern
Calculated: Pattern computed from single-crystal structural parameters
Rietveld :

Pattern resulting from a Rietveld refinement

Hypothetical : Pattern calculated theoretically from an isostructural

compound
Prototyping : Quality given to patterns which structural data was assigned
by an editorial action of this Linus Pauling File (not recovered from the
primary literature). This quality mark is specific to PDF-4
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Scan,
:
(Dolomite)
( Calcite )
( Quartz )

Select candidates ,
Pattern List :
Dolomite (* 00-036-0426),
Calcite (*01-89-1304) ,
Quartz (01-046-1045)

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4.

Selected Candidates tab / Search/Match (scan) ,
Residue,
, (), Apply
button

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2)

1)
Residue

4) Apply button ,
()

3)

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5. match
6. : (Clinochlore

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7.
EVA

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PDF

1>
Tool>Search by Number
2
insert

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1)Candidate List
Search by Name

2)Name

Quartz

SiO2

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(4)

(2)

(1)

(3)

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(1) 2Theta View property /attributes /display stick view,

, stick bold , stick Lenth

(2) pattern property/ attributes /stick visibility / stickview
;
(3) 2 Theta View property / attributes / Legend /Display Legen
(Yes) ;

(4) Pattern # , Formula ----- S.Q etc.

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2.3.4 Pattern

Pattern

YY-Scale
d

Tune Cell

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Pattern

1.PatternDolomite
2.>Create>DB View(Database View)

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3. Bragg

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YY-Scale

1.
2. Stick
Stick
Ctrl

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d
1. C:\Documents and Settings\All User\Application data\Bruker
AXS\Tutorial\Csand.raw
2.

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3. 27-32Pattern Scan
Mg Ca d 1
Pattern Scan
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4.d x by,
6.AppendRepalce

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1. C:\Documents and Settings\All User\Application data\Bruker
AXS\Tutorial\Francolite.raw
2. PDF 00-031-0267 and PDF 00-021- 0141

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3.
Data tree PDF 00-021-0141 ; pattern property table
>Scalings>Scan WL> Wavelength

, WL1

the Wavelength drop-down list , WL1 wavelength; pattern

PDF 00-021- 0141 ,
2Theta=2055 ;,Scan

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4.

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 Tune Cell

Francolite.RAW - ( Carbonatefluoroapatite ) , Francolite ( ) , Hex

Ca 5(PO 4) 3F ( Fluorapatite )Francolite
C P C4+ (0.16) P5+( 0.35) ,

, , Francolite
Hex.a c hkl, Tune Cell
;
:

a= b= 5.01254.99269
c= 3.98384.0539

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Tune Cell

1. C:\Documents and Settings\All User\Application data\Bruker

AXS\Tutorial\Francolite.raw
2. ( FluorapatiteCa5(PO 4) 3F , PDF 00-0150876)32.5-35

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3.PDF>Tool>Tune Cellah00
(300)
c (100)
4. Append Replace

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2.3.5
Semi-Quantitative Analysis
1. C:\Documents and Settings\All User\Application data\Bruker
AXS\Tutorial\BX100.raw
2.,

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2. PatternY-ScalePattern

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3.pattern List>Create>Pattern Column View

4. S-Q

S-Q

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5.pattern List>Create>Pattern Chart ViewS-Q

6.

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S-Q

I/Icor
I/Icor PDF, I/Icor
I/Icor

S-Q :
I/Icor

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2.3

2.3.1 Background

2.3.6 Y

2.3.2 (Peak search)

2.3.7 (Aberrant)

2.3.3 K2 (K2 stripping)

2.3.8

2.3.4 (Smoothing)

2.3.9 Create Area

2.3.5 X 2.3.10Crystallinity

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2.3.1 Background
1. Bchips.raw
2.Data tree>>Tool>Background

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4. Background subtracted
5. EVA

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2.3.2 (Peak search)

1. Csand.raw
2.Tool>Peak Search

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3.:thresholdWidth

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4. Append to list
Data Tree
5. EVA

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Caption

1) Data TreePeak
List>Select Children

2Data Property Panel

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3Caption

65

4
5Caption

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(1): Peak List>Create>Peak Column View; (2)>
Column ChooserColumn Chooser

(2)

(1)
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2.3.3K2 (K2 stripping)

1. Quartz.raw
2.Tool>Strip Ka2

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3. 38-48

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5. ReplaceAppendK2
6. EVA

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2.3.4 (Smooth)
--SmoothFourier Smooth
1. Quartz.raw
2.Tool>Smooth

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3. 67-69

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5. ReplaceAppend
6. EVA

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7. SmoothFourier Smooth

8. ReplaceAppend

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2.3.5 X
--X-OffsetDisplacement
1. Bchips.raw
2.Tool>X-Offset

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3.

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4.Displacement

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4. ReplaceAppend
5. EVA

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2.3.6 Y
--- Y-scale factorY-offset

1. Bchips.raw

2.Tool>Y-scale factor
3. Y

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Tool>Y-offset

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2.3.7 (Aberrant)

1. Spikes.raw
2.Tool>Abberant

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5. ReplaceAppend
6. EVA

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2.3.8

1. ET20.rawET50.raw
2.Data TreeTool>AddSubtract

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3.Add/Subtract

4. EVA

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Merge

1. Corundum-1.rawCorundum-2.raw
2.>Tool>Merge

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2.3.9
Create Area
1. ET20.raw
2.Tool>Create Area

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3.Select an Area,

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4. Append this Area Data

tree
4.

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Obs.Max:
FWHM
Gravity:
Raw Area

Net Area

89

1.>Tool>Create Area
2. Append this Area

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3. Data Tree2ThetaCreate>Area Column

View

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2.3.10Crystallinity

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1. m2.raw
2.Tool>Background

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3. Data proerty panelCompute Crystallinity

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2.4. Eva

2.4.1 Peak
2.4.2

2.4.3

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2.4.1Peak
1. Csand.raw
2.Create Peak at 2Theta

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3.Peak List>Tool>Search/Match

4.Data Property Panel

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2.4.2
EVAscan pattern

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2.4.3

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3. Dquant-

Dquant

Dquant
XRD

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,
:

X
1/ NN

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()
, n,j Vj
n
Wj
I j CK j V j / W j mj
j 1
n

I j CK jW j / j W j mj
j 1

(Alexander)

3
1
e4
1
C
Io

32r
2
m2c 4
1 2
1 k cos 2 2 2 M
K j 2 Fhkl Phkl
e
2
0
sin coa

2
hkl

f
i 1

e 2i ( hxi hyi lzi )

,Vj Wj
mIjVj Wj
,

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Ijm
Rietveld

m
Ij
I js

CK W
( j j

W
j 1

mj

) (CK j W js s mjs )

W
m
j 1

m
aijj

W j I j mj

js

C 'W j
C'

Wj

W js 1

mj I j ( mj mi )

mi , mj Ij Ijsj
wj mj mi : I j I js ~ W j
bjI jjI js
Wj b)

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n ,mj Ws
Al2O3, ZnO, KCl, LiF, CaF2, MgO, SiO2 , CaCO3 , NaCl ,
NiO
i

I s CK sW s

I i CK iWi

'

n 1

i W j mj
j 1

n 1

s W j mj
j 1

i Wi Si
Wi ' (1 Ws )Wi
iS
I i I s K iWi ' s K s iWs K iWi (1 Ws ) s K s iWs KWi

i si s 2(hkl)
I i
I s ~ Wi
K
Wi
Ws Wi

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K Chung F.H.;1974

1974F. H. Chung

K KK

I j I s [CK jW

'
j

n 1

n 1

j 1

j 1

j W j mj ] [CK sWs s W j mj ]

'
K j s W j'
W
j

K sj
K s j Ws
Ws

Ws I j
W j
Ks Is
'
j

K sj
j SK

K j s
Ks j

j S j s 2)
Wj,

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W j' 1 Ws

105

K K f (s. j.. )
s j K

Al2O3 () Sj
KPDF2 I I ?
cor

K Al2O3 113
Ws50 j

K j Ks =
K j Ps
K
K s Pj
j
s

50% I j
I j Is
50% I s
K P
K R s
K s PR
R
s

K sj K sR

K j PR
K Rj
K R Pj

2001 PDF-2 7002

K 53548K

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K,

K
K sj K

Ij Is
Wj Wj

K
1.

K;

2.

K
;

3. ;
4. j;
5. S

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(Chung F.H.;1975)

nK
ji,hkl i=1.2jn, K

Wi I i
W

Ki I 1
j
j
n

i 1

i 1

Wi 1 n

Wj

Ii

i
i 1 K j

i 1

j2Ij

Wj I j

Ii

i
i 1 K j

Wj

Ii W j Ii
W

i
i
i
Ij Kj Kj

Ij

Ii

i
i 1 K j

Ii K Wi

1.
2.
3.
4. K
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Dquant

Click the EVA button

and define your peak

Add standard samples &

compound
Find Regression Line

Read *.raw & concentration

Inport *.raw (unknow phase)
110
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a) BCTUTO

Add standard samples

& compound

Read *.raw & concentration

Inport *.raw (unknow phase)
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c) m3

I Wj
I
Wi i i ii
Ij Kj Kj

Ii

i
i 1 K j

Add Mode
Import *.raw (unknown phase)

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d.

Dquant
() :

,

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 ()

,
,
,
,

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 ()

(TiO2NOx
,
, <4%

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XRD

TOPAS DQUANT,
(,K
),

, ,

, NIOSH JIS

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 XRD

XRD,

()

,
,

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7/18/2012
18.Copyright

Juli 2012 Bruker Corporation. All rights reserved

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118