Документ взят из кэша поисковой машины. Адрес оригинального документа : http://cryst.geol.msu.ru/odss/manual_g.pdf Дата изменения: Mon Jan 14 11:28:46 2008 Дата индексирования: Mon Oct 1 19:38:02 2012 Кодировка:

ODSS (Ordered-Disordered-Solid-Solution) Ver.1. - gistogramma


..,..,.. urusov@geol.msu.ru

© © .., .., .. , 2006-2007.






1. 2. 3. 4. 5.

3 4 5 9 12

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1.
, . , . 1958 . .., , : « ( - ) ... : , , , . a:b:c ­ 1:1:1, - a, b , c, Al Cr, K NH4 (), ( ). , , »

- . . P1. , . , (ab initio) . , , . Gistogramma . , (-, -, -, - , .. EXAFS XANES, 3


. Gistogramma : 1. .., .., . . .. , NaCl - KCl. . . 4 () 2 . 58-63, 2007. 2. .., .., .. « , --». , 2007,

2.
input, . ( ), GULP ( ).

input. ( 4*4*1 192 288 , - 96 Cr 96 Al, BINAR. GULP)/
19.405694 19.408378 13.298616 89.997542 89.998295 120.000145 - a,b,c,alpha,beta,gamma Al - A Cr - B O - 1.7 2.15 - A(B)-O 1.7 2.15 2.6 3.8 - A(B)-A(B) 2.6 3.8 2. 3.1 - O - O 2. 3. 0.01 - 480 - - Al1 c 0.000000 0.000000 0.352200 0.000000 Cr2 c 0.999273 0.999728 0.646215 0.000000 Al3 c 0.998576 0.997933 0.150095 0.000000 Cr4 c 0.997871 0.997981 0.853647 0.000000 Cr11 c 0.081646 0.165338 0.022158 0.000000 Al12 c 0.080839 0.163812 0.315515 0.000000

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********************************** ********************************** O478 c 0.839664 0.833737 O479 c 0.917001 0.760302 O480 c 0.993127 0.910158

0.085957 0.087165 0.085681

0.000000 0.000000 0.000000

: 10 . a,b,c,

3.
, : · · · · , ; Al ; Cr B; «A-A», «A-B», «B-B» «-», - · - ( ); «A-O» «B-O» , ( ); · output . output .
19.405693 19.408379 13.298616 89.997543 89.998299 120.000145 - a,b,c,alpha,beta,gamma Al - A Cr - B O - 1.70 2.15 - A(B)-O 1.7 2.15 2.60 3.80 - A(B)-A(B) 2.6 3.8 2.00 3.10 - O - O 2. 3. 0.010 - 480 - - : 96 - - Al 96 - - Cr 288 - - O 480 - k1+k2+k3 Al1 0.0000000E+00 0.0000000E+00 0.3522000 Al474 0.9161800 0.8337560 0.1885450 Cr2 0.9992730 0.9997280 0.6462150 Cr473 0.9173990 0.8342230 0.4800870 O5 7.5078003E-02 0.9986200 0.2519040 O480 0.9931270 0.9101580 8.5680999E-02

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- = 1894 - = 1152 - = 3456

Al-Al ()
: Al - Al - 96 , , : 2.60 3.80 no. name X Y Z R 0.000000 0.352200 __________

______ Al1

0.000000

1 #Al3 -.001424 -.002067 0.150095 R= 2.688 (# - ) 2 Al12 0.080839 0.163812 0.315515 R= 2.796 3 Al14 0.081536 0.167524 0.519248 R= 3.587 4 Al23 0.162682 0.080547 0.479466 R= 3.216 5 Al24 0.162999 0.080423 0.189117 R= 3.494 6 #Al113 -.083738 0.082301 0.480710 R= 3.272 7 #Al114 -.082797 0.082636 0.188309 R= 3.533 8 #Al372 0.082508 -.082968 0.315519 R= 2.824 9 #Al374 0.084313 -.083319 0.518350 R= 3.580 10 #Al462 -.166123 -.083319 0.313200 R= 2.840 11 #Al474 -.083820 -.166244 0.188545 R= 3.542 ______ Al3 1 2 3 4 5 6 7 8 9 10 #Al1 #Al12 #Al24 #Al114 #Al371 #Al372 Al461 Al462 #Al472 Al474 0.998576 0.997933 0.150095 __________

1.000000 1.000000 0.352200 R= 2.688 1.080839 1.163812 0.315515 R= 3.552 1.162999 1.080423 0.189117 R= 2.812 0.917203 1.082636 0.188309 R= 2.837 1.081843 0.915217 0.021956 R= 3.269 1.082508 0.917032 0.315519 R= 3.538 0.834606 0.915777 0.020155 R= 3.253 0.833877 0.916681 0.313200 R= 3.517 0.916919 0.833564 -.015334 R= 3.532 0.916180 0.833756 0.188545 R= 2.806

************************* ************************* : no. 1 2.600 0 2 2.610 0 3 2.620 0 4 2.630 0 5 2.640 0 6 2.650 0 7 2.660 0 8 2.670 0 9 2.680 4 10 2.690 10 11 2.700 16 12 2.710 12 13 2.720 0 14 2.730 2

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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77

2.740 2.750 2.760 2.770 2.780 2.790 2.800 2.810 2.820 2.830 2.840 2.850 2.860 2.870 2.880 2.890 2.900 2.910 2.920 2.930 2.940 2.950 2.960 2.970 2.980 2.990 3.000 3.010 3.020 3.030 3.040 3.050 3.060 3.070 3.080 3.090 3.100 3.110 3.120 3.130 3.140 3.150 3.160 3.170 3.180 3.190 3.200 3.210 3.220 3.230 3.240 3.250 3.260 3.270 3.280 3.290 3.300 3.310 3.320 3.330 3.340 3.350 3.360

0 0 0 0 8 4 16 22 26 38 22 8 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 6 6 16 16 26 36 18 14 2 2 2 0 0 0 0 0

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78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120

3.370 3.380 3.390 3.400 3.410 3.420 3.430 3.440 3.450 3.460 3.470 3.480 3.490 3.500 3.510 3.520 3.530 3.540 3.550 3.560 3.570 3.580 3.590 3.600 3.610 3.620 3.630 3.640 3.650 3.660 3.670 3.680 3.690 3.700 3.710 3.720 3.730 3.740 3.750 3.760 3.770 3.780 3.790 =

0 0 0 0 0 0 0 0 0 0 0 0 4 4 12 20 28 28 28 30 38 40 24 16 14 8 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 646

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4.
Me1Me2O3, Me ­ Al, Cr, Fe 1:1, 4-4-1 96 192 ) ( : .., .., .. « , --». , 2007, )

. 1 Me-O -. Al-O Cr-O , ­ .

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. 2. Me-Me -. MeO6, , . 14 «0» ( ) «13». - 4 . «10» ( 0 ­ 10; 1/13 ) . «1-3» (3/13 ); «1113» ( 3/13). «4-9» (6/13 ). Me-Me

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. 3. O-O -. , ­ . - 8 ( 4 - , . «1», «2», «3» «4»

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5.

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