************************************************************************ Output generated by CrystalDiffract 5.1.2 (c) 1995-2005 CrystalMaker Software Ltd ************************************************************************ (This file looks best in a mono-spaced font e.g., Monaco or Courier) X-ray wavelength: 1.5405 A Filename: Fe3C - cementite (volume fraction: 33.33%) UNIT CELL DATA a: 4.5165 b: 5.0837 c: 6.7475 A alpha: 90.000 beta: 90.000 gamma: 90.000 degrees cell volume: 154.926 A**3 calculated density: 7698.38 kg / m**3 RECIPROCAL UNIT CELL DATA a*: 0.2214 b*: 0.1967 c*: 0.1482 1/A alpha*: 90.000 beta*: 90.000 gamma*: 90.000 degrees Lattice type: P ASYMMETRIC UNIT label ------- Site Occupancy ------- x y z Num In Cell C 1 C 1.000 0.4300 -0.1300 0.2500 4 Fe 1 Fe 1.000 -0.1670 0.0400 0.2500 4 Fe 2 Fe 1.000 0.3330 0.1750 0.0650 8 Total of: 16 atoms in the unit cell REFLECTIONS LIST Notes: 1. Intensities are relative to 1 cubic Angstrom of material 2. multiplicities may show unexpected values if two reflections with different sets of Miller Indices have the same d-spacing. In these cases, CrystalDiffract lists the SUM of the multiplicities for all reflections with the same d-spacing ref no. (N) h k l d(hkl) 2-Theta Intensity I/Imax m(hkl) [ 1] 2 1 0 1 3.75328 23.6848 3.05201e-04 0.8 4 [ 2] 2 1 1 0 3.37645 26.3733 2.37730e-04 0.7 4 [ 3] 4 0 0 2 3.37375 26.3948 4.03242e-04 1.1 2 [ 4] 3 1 1 1 3.01950 29.5580 4.30813e-04 1.2 8 [ 5] 4 0 2 0 2.54185 35.2790 6.06042e-04 1.7 2 [ 6] 6 1 1 2 2.38655 37.6581 9.76559e-03 27.0 8 [ 7] 5 0 2 1 2.37867 37.7877 9.33287e-03 25.9 4 [ 8] 4 2 0 0 2.25825 39.8857 8.66340e-03 24.0 2 [ 9] 5 1 2 0 2.21514 40.6960 6.92549e-03 19.2 4 [ 10] 6 1 2 1 2.10463 42.9357 1.92882e-02 53.4 8 [ 11] 5 2 1 0 2.06379 43.8288 1.83216e-02 50.7 4 [ 12] 8 0 2 2 2.03014 44.5939 1.75383e-02 48.6 4 [ 13] 10 1 0 3 2.01333 44.9865 3.61036e-02 100.0 4 [ 14] 6 2 1 1 1.97354 45.9448 1.73952e-02 48.2 8 [ 15] 8 2 0 2 1.87664 48.4650 3.94100e-04 1.1 4 [ 16] 11 1 1 3 1.87188 48.5963 1.08191e-02 30.0 8 [ 17] 9 1 2 2 1.85168 49.1613 1.92758e-02 53.4 8 [ 18] 9 2 1 2 1.76052 51.8906 6.63360e-03 18.4 8 [ 19] 8 2 2 0 1.68822 54.2906 7.00877e-05 0.2 4 [ 20] 16 0 0 4 1.68687 54.3376 1.74932e-03 4.8 2 [ 21] 13 0 2 3 1.68442 54.4234 4.69900e-03 13.0 4 [ 22] 9 2 2 1 1.63774 56.1092 2.61679e-03 7.2 8 [ 23] 10 1 3 0 1.58657 58.0880 5.61368e-03 15.5 4 [ 24] 14 1 2 3 1.57823 58.4245 1.99981e-04 0.6 8 [ 25] 11 1 3 1 1.54445 59.8309 1.14664e-03 3.2 8 [ 26] 14 2 1 3 1.52064 60.8660 1.39965e-04 0.4 8 [ 27] 12 2 2 2 1.50975 61.3521 3.23233e-03 9.0 8 [ 28] 18 1 1 4 1.50903 61.3847 7.89092e-04 2.2 8 [ 29] 10 3 0 1 1.46937 63.2294 3.95015e-05 0.1 4 [ 30] 10 3 1 0 1.44353 64.4963 1.35617e-05 0.0 4 [ 31] 14 1 3 2 1.43574 64.8893 1.64123e-04 0.5 8 [ 32] 11 3 1 1 1.41159 66.1398 8.12708e-04 2.3 8 [ 33] 20 0 2 4 1.40552 66.4620 1.50691e-03 4.2 4 [ 34] 13 2 3 0 1.35540 69.2611 9.39877e-05 0.3 4 [ 35] 20 2 0 4 1.35145 69.4923 1.80110e-04 0.5 4 [ 36] 17 2 2 3 1.35019 69.5667 5.51483e-04 1.5 8 [ 37] 21 1 2 4 1.34204 70.0507 9.15605e-04 2.5 8 [ 38] 14 2 3 1 1.32886 70.8496 4.78493e-05 0.1 8 [ 39] 14 3 1 2 1.32715 70.9544 7.14687e-03 19.8 8 [ 40] 21 2 1 4 1.30609 72.2767 3.93757e-06 0.0 8 [ 41] 19 1 3 3 1.29647 72.8989 1.91048e-04 0.5 8 [ 42] 13 3 2 0 1.29534 72.9725 2.57384e-05 0.1 4 [ 43] 26 1 0 5 1.29302 73.1252 6.78196e-04 1.9 4 [ 44] 16 0 4 0 1.27093 74.6095 2.87658e-05 0.1 2 [ 45] 17 2 3 2 1.25770 75.5306 1.12578e-03 3.1 8 [ 46] 27 1 1 5 1.25312 75.8555 7.32428e-04 2.0 8 [ 47] 18 3 0 3 1.25110 75.9999 2.63308e-05 0.1 4 [ 48] 17 0 4 1 1.24896 76.1528 1.24562e-05 0.0 4 [ 49] 17 1 4 0 1.22341 78.0401 5.74381e-03 15.9 4 [ 50] 19 3 1 3 1.21485 78.6962 7.17830e-03 19.9 8 [ 51] 17 3 2 2 1.20927 79.1299 3.11911e-05 0.1 8 [ 52] 18 1 4 1 1.20378 79.5624 1.04643e-03 2.9 8 [ 53] 24 2 2 4 1.19328 80.4050 4.38233e-04 1.2 8 [ 54] 29 0 2 5 1.19193 80.5144 2.95922e-03 8.2 4 [ 55] 20 0 4 2 1.18933 80.7265 6.19883e-04 1.7 4 [ 56] 22 2 3 3 1.16090 83.1337 7.89647e-03 21.9 8 [ 57] 26 1 3 4 1.15571 83.5910 2.69099e-04 0.7 8 [ 58] 30 1 2 5 1.15247 83.8789 4.65747e-03 12.9 8 [ 59] 21 1 4 2 1.15013 84.0893 2.70845e-04 0.8 8 [ 60] 30 2 1 5 1.12947 85.9939 4.05941e-03 11.2 8 [ 61] 16 4 0 0 1.12912 86.0262 8.85056e-04 2.5 2 [ 62] 18 3 3 0 1.12548 86.3727 5.54779e-03 15.4 4 [ 63] 36 0 0 6 1.12458 86.4587 2.77990e-03 7.7 2 [ 64] 22 3 2 3 1.12249 86.6593 1.56425e-07 0.0 8 [ 65] 19 3 3 1 1.11015 87.8678 9.19070e-04 2.5 8 [ 66] 20 2 4 0 1.10757 88.1249 1.75510e-06 0.0 4 [ 67] 25 0 4 3 1.10649 88.2328 5.17908e-03 14.3 4 [ 68] 17 4 1 0 1.10226 88.6598 2.54557e-03 7.1 4 [ 69] 26 3 1 4 1.09677 89.2221 1.58386e-03 4.4 8 [ 70] 21 2 4 1 1.09294 89.6185 1.58344e-06 0.0 8 [ 71] 18 4 1 1 1.08784 90.1532 1.58030e-03 4.4 8 [ 72] 26 1 4 3 1.07471 91.5661 6.01656e-07 0.0 8 [ 73] 20 4 0 2 1.07075 92.0027 1.61948e-05 0.0 4 [ 74] 22 3 3 2 1.06764 92.3487 5.67293e-04 1.6 8 [ 75] 38 1 1 6 1.06696 92.4251 2.70248e-06 0.0 8 [ 76] 29 2 3 4 1.05658 93.6052 3.77591e-04 1.0 8 [ 77] 33 2 2 5 1.05411 93.8920 1.46134e-03 4.0 8 [ 78] 24 2 4 2 1.05231 94.1017 4.26754e-04 1.2 8 [ 79] 21 4 1 2 1.04776 94.6380 7.05216e-04 2.0 8 [ 80] 20 4 2 0 1.03190 96.5661 1.38145e-05 0.0 4 [ 81] 40 0 2 6 1.02843 97.0008 9.19236e-07 0.0 4 [ 82] 35 1 3 5 1.02794 97.0614 3.91620e-04 1.1 8 [ 83] 29 3 2 4 1.02738 97.1323 2.30295e-05 0.1 8 [ 84] 21 4 2 1 1.02004 98.0717 3.37146e-04 0.9 8 [ 85] 32 0 4 4 1.01507 98.7194 1.11355e-04 0.3 4 [ 86] 40 2 0 6 1.00667 99.8405 8.36480e-04 2.3 4 [ 87] 27 3 3 3 1.00650 99.8629 1.60002e-04 0.4 8 [ 88] 34 3 0 5 1.00488 100.0826 1.10840e-05 0.0 4 [ 89] 41 1 2 6 1.00276 100.3728 4.26767e-04 1.2 8 ***************************************************************** Filename: austenite (volume fraction: 33.33%) UNIT CELL DATA a: 3.5670 b: 3.5670 c: 3.5670 A alpha: 90.000 beta: 90.000 gamma: 90.000 degrees cell volume: 45.385 A**3 calculated density: 8222.18 kg / m**3 RECIPROCAL UNIT CELL DATA a*: 0.2803 b*: 0.2803 c*: 0.2803 1/A alpha*: 90.000 beta*: 90.000 gamma*: 90.000 degrees Lattice type: F ASYMMETRIC UNIT label ------- Site Occupancy ------- x y z Num In Cell T1 Si 1.000 0.0000 0.0000 0.0000 4 T2 Si 1.000 0.0000 0.0000 0.0000 4 Total of: 8 atoms in the unit cell REFLECTIONS LIST Notes: 1. Intensities are relative to 1 cubic Angstrom of material 2. multiplicities may show unexpected values if two reflections with different sets of Miller Indices have the same d-spacing. In these cases, CrystalDiffract lists the SUM of the multiplicities for all reflections with the same d-spacing ref no. (N) h k l d(hkl) 2-Theta Intensity I/Imax m(hkl) [ 1] 3 1 1 1 2.05941 43.9269 1.42489e-01 100.0 8 [ 2] 4 0 0 2 1.78350 51.1733 6.73608e-02 47.3 6 [ 3] 8 0 2 2 1.26112 75.2896 4.28649e-02 30.1 12 [ 4] 11 1 3 1 1.07549 91.4807 5.49144e-02 38.5 24 [ 5] 12 2 2 2 1.02970 96.8401 1.68237e-02 11.8 8 ***************************************************************** Filename: ferrite (volume fraction: 33.33%) UNIT CELL DATA a: 2.8670 b: 2.8670 c: 2.8670 A alpha: 90.000 beta: 90.000 gamma: 90.000 degrees cell volume: 23.566 A**3 calculated density: 3958.71 kg / m**3 RECIPROCAL UNIT CELL DATA a*: 0.3488 b*: 0.3488 c*: 0.3488 1/A alpha*: 90.000 beta*: 90.000 gamma*: 90.000 degrees Lattice type: P ASYMMETRIC UNIT label ------- Site Occupancy ------- x y z Num In Cell T1 Si 1.000 0.0000 0.0000 0.0000 2 Total of: 2 atoms in the unit cell REFLECTIONS LIST Notes: 1. Intensities are relative to 1 cubic Angstrom of material 2. multiplicities may show unexpected values if two reflections with different sets of Miller Indices have the same d-spacing. In these cases, CrystalDiffract lists the SUM of the multiplicities for all reflections with the same d-spacing ref no. (N) h k l d(hkl) 2-Theta Intensity I/Imax m(hkl) [ 1] 2 1 1 0 2.02728 44.6604 4.71382e-02 100.0 12 [ 2] 4 2 0 0 1.43350 65.0029 7.57237e-03 16.1 6 [ 3] 6 1 2 1 1.17045 82.3074 1.58276e-02 33.6 24 [ 4] 8 0 2 2 1.01364 98.9085 5.70954e-03 12.1 12 *****************************************************************