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PDXL Report Template (全項目)

PDXL Report Template (全項目)

<p> Analysis Results General Information</p><p>Analysis date 2013/10/11 13:32:31 Sample name Measurement date 2013/10/11 08:46:51 File name ferrita de zinco.ras Operator administrator Comment </p><p>Measurement profile</p><p>(68.6892,330) </p><p>400 ] 2 [</p><p>300 ) s p c (</p><p> y t i s</p><p> n 200 e t ] n 7 I [ ] 6 [ ] 1 [ ] 100 ] 1 4 [ 1 ] [ ] 5 [ 8 [ ] ] ] 2 0 3 ] 1 [ 1 [ 9 [ [</p><p>0 20 40 60 80 100 2-theta (deg)</p><p>- 1 - Measurement conditions</p><p>X-Ray 30 kV , 10 mA Scan speed / Duration time 0.5000 deg/min Goniometer MiniFlex 300/600 Step width 0.0200 deg Attachment Standard Scan axis Theta/2-Theta Filter None Scan range 10.0000 - 100.0000 deg CBO selection slit - Incident slit 1.250deg Diffrected beam mono. Bent Length limiting slit 10.0mm Detector SC-70 Receiving slit #1 1.250deg Scan mode CONTINUOUS Receiving slit #2 0.3mm</p><p>- 2 - Qualitative analysis results</p><p>Phase name Formula Figure of merit Phase reg. detail DB card number Iron Zinc Oxide Fe2 Zn O4 1.011 ICDD (PDF2.DAT) 03-065-3111</p><p>Phase name Formula Space group Phase reg. detail DB card number Iron Zinc Oxide Fe2 Zn O4 227 : Fd-3m,choice-2 ICDD (PDF2.DAT) 03-065-3111</p><p>- 3 - IronZinc Oxide, Fe2 Zn O4, 3111 065- 03- </p><p>Intensity (cps) 300 400 100 200 0 </p><p>20 Iron Zinc Oxide, Fe2 Zn O4, (1 1 1), 4.8630, 18.2279</p><p>Iron Zinc Oxide, Fe2 Zn O4, (2 2 0), 2.9780, 29.9816</p><p>Iron Zinc Oxide, Fe2 Zn O4, (3 1 1), 2.5396, 35.3131 Iron Zinc Oxide, Fe2 Zn O4, (2 2 2), 2.4315, 36.9388 40</p><p>Iron Zinc Oxide, Fe2 Zn O4, (4 0 0), 2.1057, 42.9145</p><p>Iron Zinc Oxide, Fe2 Zn O4, (3 3 1), 1.9324, 46.9849 2-theta (deg) 2-theta</p><p>Iron Zinc Oxide, Fe2 Zn O4, (4 2 2), 1.7193, 53.2334 Iron Zinc Oxide, Fe2 Zn O4, (5 1 1), 1.6210, 56.7443 60 - 4 - Iron Zinc Oxide, Fe2 Zn O4, (4 4 0), 1.4890, 62.3065 Iron Zinc Oxide, Fe2 Zn O4, (5 3 1), 1.4237, 65.5083 Iron Zinc Oxide, Fe2 Zn O4, (4 4 2), 1.4038, 66.5571</p><p>Iron Zinc Oxide, Fe2 Zn O4, (6 2 0), 1.3318, 70.6749 Iron Zinc Oxide, Fe2 Zn O4, (5 3 3), 1.2845, 73.6952 Iron Zinc Oxide, Fe2 Zn O4, (6 2 2), 1.2698, 74.6912</p><p>80 Iron Zinc Oxide, Fe2 Zn O4, (4 4 4), 1.2158, 78.6318 Iron Zinc Oxide, Fe2 Zn O4, (5 5 1), 1.1795, 81.5508</p><p>Iron Zinc Oxide, Fe2 Zn O4, (6 4 2), 1.1256, 86.3708 Iron Zinc Oxide, Fe2 Zn O4, (7 3 1), 1.0966, 89.2483</p><p>Iron Zinc Oxide, Fe2 Zn O4, (8 0 0), 1.0529, 94.0436 Iron Zinc Oxide, Fe2 Zn O4, (7 3 3), 1.0290, 96.9323 100 Iron Zinc Oxide, Fe2 Zn O4, (6 4 4), 1.0214, 97.8987 Peak list</p><p>No. 2-theta(deg) d(ang.) Height(cps) FWHM(deg) Int. I(cps deg) Int. W(deg) Asym. factor 1 30.077(8) 2.9687(8) 97(6) 0.182(6) 21.1(4) 0.217(19) 0.92(16) 2 35.400(6) 2.5336(4) 314(11) 0.160(5) 62.6(12) 0.199(11) 0.98(14) 3 37.00(4) 2.428(2) 21(3) 0.15(3) 3.4(5) 0.17(5) 0.8(7) 4 42.972(9) 2.1031(4) 57(5) 0.154(9) 11.1(3) 0.19(2) 0.9(2) 5 53.282(9) 1.7179(3) 42(4) 0.144(10) 7.4(3) 0.18(3) 1.2(3) 6 56.777(4) 1.62014(10) 130(7) 0.149(4) 23.4(4) 0.181(13) 1.06(11) 7 62.325(5) 1.48860(11) 141(8) 0.159(5) 27.4(6) 0.195(15) 1.40(19) 8 73.669(9) 1.28489(13) 36(4) 0.151(7) 6.0(3) 0.17(3) 1.1(3) 9 74.628(6) 1.27073(9) 14(2) 0.155(14) 2.4(3) 0.17(5) 0.7(4) 10 86.302(8) 1.12629(9) 16(3) 0.194(14) 3.7(2) 0.24(5) 1.7(3) 11 89.142(9) 1.09762(9) 51(5) 0.161(8) 10.3(3) 0.20(2) 0.9(2) 12 93.918(19) 1.05395(17) 19(3) 0.177(19) 4.2(3) 0.22(5) 1.2(6)</p><p>- 5 - Parameters used for WPPF Profile parameters</p><p>Common parameter Background Data ferrita de zinco Function name B-spline param0 0.70400218434690431 param1 2.2271284634019506 param2 0.79042768878322234 param3 8.6648232828244289 param4 10.962320972664878 param5 10.200914920833659 param6 15.794393700886651 param7 11.450633821091293 param8 13.674392873785871 param9 10.791788092125842 param10 15.51224574358789 param11 14.442042496400786 param12 15.001522797600098 param13 14.221128780293309 param14 15.19148684898747 param15 14.564211365052035 param16 16.593962781190648 node0 10 node1 14.220000000000001 node2 18.440000000000001 node3 22.66 node4 26.920000000000002 node5 32.560000000000002 node6 37.460000000000001 node7 42.359999999999999 node8 47.259999999999998 node9 52.18 node10 58.719999999999999 node11 70.579999999999998 node12 80.379999999999995</p><p>- 6 - node13 90.180000000000007 node14 100 Common parameter Peak shift Function name Shift axial displacement param0 0 param1 0 param2 0 Iron Zinc Oxide Scale factor s 1.04(4) FWHM U 0.0230 V -0.0284 W 0.0320 Asym. factor A0 0.0416 A1 0.0000 Decay rate factor etaL0/mL0 0.5895 etaL1/mL1 -0.0572 etaL2/mL2 0.0000 etaH0/mH0 0.2325 etaH1/mH1 -0.0423 etaH2/mH2 0.0000 Preferred orientationMarch-Dollase h 0 k 0 l 0 March coefficient 1.000000</p><p>- 7 - Structure parameters</p><p>Data set name Phase Name Element x y z Occupancy Temperature factor</p><p>Data set name Rwp Rp Re S Chi^2 Maximum shift/e.s.d. ferrita de zinco 0 0 0 0 0 0</p><p>- 8 - Lattice constants Angular correction</p><p>Analysis results</p><p>Data set name a(A) b(A) c(A) alpha(deg) beta(deg) gamma(deg) ferrita de zinco 8.422994 8.422994 8.422994 90.000000 90.000000 90.000000</p><p>Phase name a(A) b(A) c(A) alpha(deg) beta(deg) gamma(deg) V(A^3) Iron Zinc Oxide 8.422994 8.422994 8.422994 90.000000 90.000000 90.000000 597.584637</p><p>9 8.5 8 7.5 7 6.5 6 ) . g</p><p> n 5.5 a (</p><p> s 5 t n a</p><p> t 4.5 s n</p><p> o 4 c</p><p> e 3.5 c i t t</p><p> a 3 L 2.5 2 1.5 1 0.5 0 ferrita de zinco ferrita de zinco</p><p>Data set</p><p> a b c</p><p>- 9 - Crystallinity</p><p>Data set name Crystallinity(%)</p><p>CrystallinityGraph.emf</p><p>- 10 - Crystallite size and lattice strain Williamson-Hall method</p><p>Data set name Crystallite size(A) Strain(%)</p><p>Phase name Crystallite size(A) Distribution RSD Strain(%) Distribution type Iron Zinc Oxide - - - -</p><p>CSSGraph.emf</p><p>- 11 - Quantitative analysis results (RIR)</p><p>RIRGraph.emf</p><p>- 12 - Quantitative analysis results (WPPF)</p><p>- 13 - Quantitative analysis results (standard addition method) Calibration data QuantityCalibration.emf</p><p>- 14 - Quantitative analysis results (External Standard method) Calibration data QuantityCalibration.emf</p><p>- 15 - Quantitative analysis results (internal standard method) Calibration Data QuantityCalibration.emf</p><p>- 16 - Stress Stress constants</p><p>A nalytical conditions</p><p>Analysis results</p><p>StressGraph.emf</p><p>- 17 - Cluster analysis results Dendrogram</p><p>ClusterDendrogram.emf</p><p>Measurement profiles</p><p>(68.6892,330) </p><p>400 ] 2 [</p><p>300 ) s p c (</p><p> y t i s</p><p> n 200 e t ] n 7 I [ ] 6 [ ] 1 [ ] 100 ] 1 4 [ 1 ] [ ] 5 [ 8 [ ] ] ] 2 0 3 ] 1 [ 1 [ 9 [ [</p><p>0 20 40 60 80 100 2-theta (deg)</p><p>Cluster</p><p>Sample well</p><p>- 18 - ClusterSamplePlate.emf</p><p>PCA view</p><p>ClusterPCA3DGraph.emf Eigenvalue graph</p><p>ClusterPCAGraph.emf</p><p>- 19 - Crystallite size distribution analysis results Crystallite size distribution</p><p>Crystallite size distribution graph</p><p>1.0</p><p>0.8 n o i t c 0.6 n u f</p><p> y t i s n e D 0.4</p><p>0.2</p><p>0.0 0.0 0.2 0.4 0.6 0.8 1.0 Crystallite size(ang.)</p><p>- 20 - Crystal structure analysis results Indexing</p><p>Phase name Formula Figure of merit Phase reg. detail DB card number Iron Zinc Oxide Fe2 Zn O4 1.011 ICDD (PDF2.DAT) 03-065-3111</p><p>Quantitative analysis results</p><p>Lattice information</p><p>Phase name a(A) b(A) c(A) alpha(deg) beta(deg) gamma(deg) V(A^3) Iron Zinc Oxide 8.422994 8.422994 8.422994 90.000000 90.000000 90.000000 597.584637</p><p>Phase name Space group Z Z' Calc. density(g/cm^3) Iron Zinc Oxide 227 : Fd-3m,choice-2 8 0.042 5.360</p><p>Structure determination</p><p>Refinement</p><p>Measurement range: 10.0000-100.0000deg Refinement range: 10.0000-100.0000deg (1.01 A) Number of refined parameters: 0 Phase name Atomic coords # of indep. reflns Iron Zinc Oxide - 24</p><p>Rwp = - S = -</p><p>- 21 - Crystal structure</p><p>CrystalGraph.emf</p><p>- 22 -</p>

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