Analysis Results

General Information

Analysis date 2018/01/12 10:37:06

Sample name Measurement date 2018/01/12 10:24:59
File name Alumina_Theta_2-Theta.raw Operator administrator
Comment

Measurement profile

Meas. data:Alumina_Theta_2-Theta
1000

800
Intensity (counts)

600

400

200

0
Intensity (counts)

100

-100

20 40 60 80
2-theta (deg)

-1-
Measurement conditions

X-Ray 30 kV , 10 mA Scan speed / Duration time 10.0000 deg./min.

Goniometer Step width 0.0200 deg.
Attachment - Scan axis 2Theta/Theta
Filter None Scan range 5.0000 - 80.0000 deg.
CBO selection slit - Incident slit -
Diffrected beam mono. None Length limiting slit -
Detector SC-70 Receiving slit #1 -
Scan mode CONTINUOUS Receiving slit #2 -

-2-
Qualitative analysis results

Phase name Formula Figure of merit Phase reg. detail DB card number
Corundum Al2 O3 0.820 User (COD) 9009679

Phase name Formula Space group Phase reg. detail DB card number
Corundum Al2 O3 167 : R-3c,hexagonal User (COD) 9009679

-3-
 Integrated Intensity (counts deg) Intensity (counts)

0
0

100
200
300
400
500
600
500
1000

20
Corundum, Al2 O3, (0 1 2), 3.4758, 25.6079

Corundum, Al2 O3, (1 0 4), 2.5476, 35.1993

Corundum, Al2 O3, (1 1 0), 2.3768, 37.8200

40
Corundum, Al2 O3, (0 0 6), 2.1621, 41.7432
Corundum, Al2 O3, (1 1 3), 2.0829, 43.4084
Corundum, Al2 O3, (2 0 2), 1.9620, 46.2341

2-theta (deg)

-4-
Corundum, Al2 O3, (0 2 4), 1.7379, 52.6205

Corundum, Al2 O3, (1 1 6), 1.5994, 57.5830

Corundum, Al2 O3, (2 1 1), 1.5449, 59.8140
60

Corundum, Al2 O3, (1 2

Corundum, Al2 O3, (2 1 4), 1.4029, 66.6072

Corundum, Al2 O3, (3 0 0), 1.3723, 68.2954
Corundum, Al2 O3, (1 2 5), 1.3344, 70.5146
Meas. data:Alumina_Theta_2-Theta

Corundum, Al2 O3, (2 0 8), 1.2738, 74.4186

Corundum, Al2 O3, (1 0 10), 1.2373, 77.0087Corundum, Al2 O3,
80
Peak list

No. 2-theta(deg) d(ang.) Height(counts) FWHM(deg) Int. I(counts deg) Int. W(deg) Asym. factor
1 8.120(19) 10.88(3) 39(6) 0.259(17) 12.3(6) 0.31(7) 2.8(11)
2 15.929(12) 5.559(4) 23(5) 0.333(17) 8.9(4) 0.39(10) 2.7(6)
3 25.882(5) 3.4397(7) 304(17) 0.223(4) 82.1(9) 0.270(19) 1.91(18)
4 35.451(6) 2.5301(4) 706(27) 0.199(4) 169(2) 0.239(12) 1.8(2)
5 38.071(11) 2.3618(6) 179(13) 0.196(7) 42.1(9) 0.24(2) 1.2(2)
6 41.94(2) 2.1523(11) 21(5) 0.13(3) 4.5(6) 0.21(7) 1.0(4)
7 43.638(5) 2.0725(2) 607(25) 0.181(4) 133.4(15) 0.220(11) 1.38(15)
8 52.835(5) 1.73137(16) 308(18) 0.185(5) 70.7(9) 0.230(16) 1.34(15)
9 57.792(4) 1.59409(9) 704(27) 0.188(4) 160.9(16) 0.229(11) 1.59(12)
10 61.591(13) 1.5046(3) 80(9) 0.234(13) 22.6(7) 0.28(4) 2.0(5)
11 66.785(5) 1.39959(10) 218(15) 0.181(6) 52.1(8) 0.24(2) 1.29(16)
12 68.467(5) 1.36925(8) 288(17) 0.168(4) 61.3(9) 0.213(16) 1.52(18)
13 77.137(6) 1.23553(8) 192(14) 0.189(5) 43.1(10) 0.22(2) 1.46(18)
14 77.477(9) 1.23097(11) 88(9) 0.169(9) 17.6(8) 0.20(3) 1.0(2)

-5-
Parameters used for WPPF
Profile parameters

Common parameter Background Data Alumina_Theta_2-Theta

Function name B-spline
param0 37.955089343204136
param1 31.403256418241
param2 28.413874402810738
param3 65.632216808287552
param4 103.83875489097933
param5 72.579477654266711
param6 122.89806315173516
param7 89.362046394465509
param8 93.19886397577072
param9 31.050263982490861
param10 129.6585040152745
param11 35.273253985222631
param12 103.97731708768676
param13 59.056450299117806
param14 62.842095069926181
param15 53.741704031345847
param16 56.824944547350633
node0 5
node1 10.66
node2 16.32
node3 22
node4 28.66
node5 35.32
node6 41.979999999999997
node7 48.640000000000001
node8 54.060000000000002
node9 59.479999999999997
node10 63.32
node11 67.159999999999997
node12 71

-6-
 node13 74.840000000000003
node14 80
Common parameter Peak shift
Function name Shift axial displacement
param0 0
param1 0
param2 0
Corundum Scale factor s 27(8)
FWHM U 0.0000
V -0.0198
W 0.0442
Asym. factor A0 0.6988
A1 0.6765
Decay rate factor etaL0/mL0 0.2940
etaL1/mL1 0.1309
etaL2/mL2 0.0000
etaH0/mH0 0.2765
etaH1/mH1 0.1778
etaH2/mH2 0.0000
Preferred orientationMarch-Dollase h 1
k 0
l 0
March coefficient 2.000000

-7-
Structure parameters

Data set name Phase Name Element x y z Occupancy Temperature factor

Alumina_Theta_2- Corundum Al 0.000000 0.000000 0.352000 1.000 0.260
Theta
Alumina_Theta_2- Corundum O 0.306000 0.000000 0.250000 1.000 0.480
Theta

Data set name Rwp Rp Re S Chi^2 Maximum shift/e.s.d.

Alumina_Theta_2- 0 0 0 0 0 0
Theta

-8-
Lattice constants
Angular correction

Analysis results

Data set name a(A) b(A) c(A) alpha(deg) beta(deg) gamma(deg)

Alumina_Theta_2- 4.739769 4.739769 12.901744 90.000000 90.000000 120.000000
Theta
Phase name a(A) b(A) c(A) alpha(deg) beta(deg) gamma(deg) V(A^3)
Corundum 4.739769 4.739769 12.901744 90.000000 90.000000 120.000000 251.011375

14
13
12
11
10
Lattice constants (ang.)

9
8
7
6
5
4
3
2
1
0
Alumina_Theta_2-Theta Alumina_Theta_2-Theta
Data set

a b

-9-
Crystallinity

Data set name Crystallinity(%)

CrystallinityGraph.emf

- 10 -
Crystallite size and lattice strain
Williamson-Hall method

Data set name Crystallite size(A) Strain(%)

Phase name Crystallite size(A) Distribution RSD Strain(%) Distribution type

Corundum - - - -

CSSGraph.emf

- 11 -
Quantitative analysis results (RIR)

RIRGraph.emf

- 12 -
Quantitative analysis results (WPPF)

- 13 -
Quantitative analysis results (standard addition method)
Calibration data
QuantityCalibration.emf

- 14 -
Quantitative analysis results (External Standard method)
Calibration data
QuantityCalibration.emf

- 15 -
Quantitative analysis results (internal standard method)
Calibration Data
QuantityCalibration.emf

- 16 -
Stress
Stress constants

Analytical conditions

Analysis results

StressGraph.emf

- 17 -
Cluster analysis results
Dendrogram

ClusterDendrogram.emf

Measurement profiles

Meas. data:Alumina_Theta_2-Theta
1000

800
Intensity (counts)

600

400

200

0
Intensity (counts)

100

-100

20 40 60 80
2-theta (deg)

Cluster

Sample well

- 18 -
ClusterSamplePlate.emf

PCA view
ClusterPCA3DGraph.emf
Eigenvalue graph
ClusterPCAGraph.emf

- 19 -
Crystallite size distribution analysis results
Crystallite size distribution

Crystallite size distribution graph

1.0

0.8
Density function

0.6

0.4

0.2

0.0
0.0 0.2 0.4 0.6 0.8 1.0
Crystallite size(ang.)

- 20 -
Crystal structure analysis results
Indexing

Phase name Formula Figure of merit Phase reg. detail DB card number
Corundum Al2 O3 0.820 User (COD) 9009679

Quantitative analysis results

Lattice information
Phase name a(A) b(A) c(A) alpha(deg) beta(deg) gamma(deg) V(A^3)
Corundum 4.739769 4.739769 12.901744 90.000000 90.000000 120.000000 251.011375

Phase name Space group Z Z' Calc. density(g/cm^3)

Corundum 167 : R-3c,hexagonal 1 0.028 4.047

Structure determination

Refinement
Measurement range: 5.0000-80.0000deg Refinement range: 5.0000-80.0000deg (1.20 A)
Number of refined parameters: 0
Phase name Atomic coords # of indep. reflns
Corundum Fractional coords 17

Rwp = - S=-

- 21 -
Crystal structure
CrystalGraph.emf

- 22 -