POW ( . . ) , , :
OPT = 4 - , (9) ;
OPT = 5 - (9) (10), ;
OPT = 6 - .
":/JCPDS/ POW/" :
pow.exe ,
"pow.dat" - , .LIN - .
"pow.out" - ( ).
p p p " pow.dat" POW. 3- POW.
1: - ;
2: OPT, CELL, SING, WAVE, PAR
OPT - ( ):
OPT = 4 - ;
5 - ;
6 - ;
(OPT 5 6 )
CELL - ( ):
CELL = 1 - ;
2 - ;
3 - ;
4 - A-;
5 - B-;
6 - C-;
SING - ( ):
SING = 1 - ;
2 - ;
3 - ;
4 - ;
5 - ;
6 - ;
7 - ;
WAVE - ,
PAR - OPT=4 5,
d OPT = 6;
3: ( OPT=5) A, B, C, ALPHA, BETA, GAMMA - ;
4 ..: (2Theta D/N ) ( (F10.6, 3I4)) D,H,K,L .
. D , , D ( ) .
, -1
. OPT = 6 .
:
OPT = 5
|
|
|
( ):
1
5 1 3 1.7889 0.02
23.89 1 0 0
30.20 1 0 1
42.03 1 1 0
44.40 1 0 2
46.14 1 1 1
48.93 2 0 0
52.62 2 0 1
56.66 0 0 3
57.13 1 1 2
62.36 1 0 3
62.79 2 0 2
-1
OPT = 4
( ):
2
4 1 6 1.5418 0.05
11.095 14.092 10.876 90.00 93.56 90.00
7.960
10.130
11.730
12.525
14.870
15.955
16.295
17.190
17.475
20.355
20.485
22.170
24.065
24.415
24.805
24.895
26.500
27.225
-1
OPT = 6
( ):
3
6 1 6 1.5418 1.5
11.0952 14.0920 10.8761 90.00 93.56 90.00
:
"pow.out" .
1. 1
****************************************************************
N 2T. D2T D. DD H K L Q=1/D*D D(1/D*D) I/Io
1 23.890 -.005 4.3216.0008 1 0 0.05354 -.00002.0
-.005.0008 1 -1 0
2 30.200 -.001 3.4335.0002 1 -1 1.08482 -.00001.0
-.001.0002 1 0 1 -.00001
3 42.030.007 2.4942 -.0004 1 1 0.16075.00005.0
.007 -.0004 2 -1 0.00005
4 44.400 -.025 2.3673.0013 1 -1 2.17845 -.00019.0
-.025.0013 1 0 2 -.00019
5 46.140 -.004 2.2826.0002 2 -1 1.19193 -.00003.0
-.004.0002 1 1 1
6 48.930.014 2.1598 -.0006 2 -2 0.21438.00012.0
.014 -.0006 2 0 0.00012
7 52.620.003 2.0180 -.0001 2 -2 1.24555.00003.0
.003 -.0001 2 0 1.00003
8 56.660.008 1.8848 -.0002 0 0 3.28148.00007.0
9 57.130.001 1.8706.0000 2 -1 2.28578.00001.0
.001.0000 1 1 2
10 62.360.007 1.7276 -.0002 1 0 3.33504.00006.0
.007 -.0002 1 -1 3
11 62.790 -.013 1.7170.0003 2 -2 2.33920 -.00013.0
-.013.0003 2 0 2 -.00013
*****************************************************************
2theta:.010835
: 11
:
M20 =174.40 N20= 11 X20= 0 E20=.00009
F20 = 92.29(0.011, 11)
A B C A* B* C*
4.9892 4.9892 5.6553.2314.2314.1768
DA DB DC DA* DB* DC*
.7487.7487.8340.0139.0139.0111
:
AB AC BC A*B* A*C* B*C*
120.0000 90.0000 90.0000 60.0000 90.0000 90.0000
.0000.0000.0000.0000.0000.0000
U DU U* DU*
121.9117.0275.008203.000002
1
1 , , . : D2T = 2Q(.) 2Q(.) DD = d(.) d(.), 2Q. . U , , , M20 F N. .
1. ( :/JCPDS/):
- - () ;
|
|
|
POW - ,
MC Origin MS Excel - .
- .
2. , - ( :/JCPDS/Scan/).
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