粉末图指标化原理和应用指南

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1、粉末衍射图指标化原理和应用指南董成中国科学院物理研究所提纲粉末衍射图指标化1.引言意义问题和困难发展简史结果可靠性判断2.经典方法比值法（立方晶系）图解法（四方、六方）解析法3.计算机程序ITO:晶带法TREOR:晶面指标尝试法DICVOL:连续二分法4.新近的算法和软件Crysfire,McMaile,。。。SVD，X-Cell,…5.总结引言（Introduction）粉末衍射图指标化（Powderpatternindexing）由粉末衍射数据出发，推出其中的各个衍射峰对应的晶面指标的过程。引言（Introduction）IndexingresultforY2O3powd

2、erpatternCubic，a=10.606Åh+k+l=2nforalldiffractionBodycenteredI(体心)lattice.IndexingresultforY2O3powderpatternTOTALNUMBEROFLINES=40A=10.6059730.000057AALFA=90.0000000.000000DEG.B=10.6059730.000057ABETA=90.0000000.000000DEG.C=10.6059730.000057AGAMMA=90.0000000.000000DEG.UNITCELLVOLUME=1193.03H

3、KLSST-OBSSST-CALCDELTA2TH-OBS2TH-CALCD-OBSFREEPARAM.2110.0316490.0316500.00000020.49520.4954.3299932220.0632990.0632990.00000029.14429.1443.061710003210.0738570.0738490.00000831.53931.5372.834444000.0843970.084399-0.00000233.77733.7782.65151913300.0949550.0949490.00000635.89535.8942.49983942

4、00.1054930.105499-0.00000637.90737.9082.371693320.1160430.116049-0.00000639.83339.8342.2613474220.1266110.1265990.00001341.68841.6862.164875100.1371330.137148-0.00001643.47043.4732.0801655210.1582290.158248-0.00001946.87946.8821.9365204400.1688080.1687980.00000948.51848.5171.87483355300.1793

5、620.1793480.00001450.11350.1111.8188176000.1899600.1898980.00006251.67851.6691.767446110.2004390.200448-0.00000953.19353.1941.7206386200.2109860.210998-0.00001254.68854.6901.677095410.2215480.2215480.00000056.15856.1581.6365306220.2321010.2320970.00000457.60257.6011.59892116310.2426460.24264

6、7-0.00000259.02259.0221.5638454440.2531960.253197-0.00000160.42260.4221.5308347100.2637710.2637470.00002461.80661.8031.4998156400.2742890.274297-0.00000863.16563.1661.4708107210.2848470.2848470.00000064.51364.5131.4433236420.2954290.2953970.00003265.84965.8451.4172116510.3270480.3270460.0000

7、0269.76369.7631.3470168000.3375870.337596-0.00000971.04571.0461.3258308110.3481500.3481460.00000472.32072.3201.3055258200.3586370.358696-0.00005973.57773.5841.2863146530.3692420.369246-0.00000474.84074.8401.2677166600.3798180.3797960.00002276.09276