由石英晶体的XRD图课件

由石英晶体的XRD图解析出该晶体的结构唐家业SA08014019由石英晶体的XRD图唐家业主要内容IndexingPawleyfittingStructuresolutionRietveldrefinement主要内容Indexing

INDEXING导入实验数据File/Import/Examples/Reflex/ExperimentalData/Bruker/Quartz.raw文件。如下图所示：INDEXING导入实验数据File/Import

INDEXING将导入的石英衍射谱，去背底，平滑，剥离Ka2产生的衍射峰。具体操作如下：INDEXING将导入的石英衍射谱，去背底，平滑，剥离

INDEXINGINDEXING

INDEXING

Quartz(BackgroundRemoved)(Smoothed)(Stripped)图如下：INDEXINGQuartz(Ba

INDEXING打开ReflexPowderIndexing对话框，利用粉末衍射谱中的峰位确定晶系和估计晶格常数。操作步骤如下：INDEXING打开ReflexPowder

INDEXINGINDEXING

INDEXING得到的晶胞如下：INDEXING得到的晶胞如下：Pawleyfitting打开PowderRefinement对话框。选择Setup条目并点击Convergencequality右侧的More...按钮，打开RefinementConvergence

Options窗口。将Numberofcycles值从2改为5，点击OK。

Convergencequality选项提供了一种快捷的，单击选择所有参数设置的方法，它控制着模拟的速度和精确度。Pawleyfitting打开PowderRPawleyfitting

U,V,W,NA,NB和ZeroPointLineShift。将AsymmetryCorrection从None改成-Baldinozzi，允许P1,P2,P3和P4参数的精修。20个背底系数的精修在默认状态下都处于打开状态。PawleyfittingU,V,W,Pawleyfitting调节好相应的参数后，点击Refine.Pawleyfitting调节好相应的参数后，点击RefiPawleyfittingPawleyfittingPawleyfitting初步得到结果Rwp=2.90%，在误差范围内。Pawleyfitting初步得到结果Rwp=2.90%，Pawleyfitting将得到的结果寻找空间群为P4/NBMPawleyfitting将得到的结果寻找空间群为P4/NPawleyfitting对得到的结果再次精修，得到结果Rwp=2.83%，误差减小。Pawleyfitting对得到的结果再次精修，得到结果RStructureSolution尝试往晶胞中添加原子。步骤：BuildCrystalsRebuildCrystal

OptionstabIgnorespecialpositionsRebuildStructureSolution尝试往晶胞中添加原子。步StructureSolution添加原子：画出Si原子，拷贝后黏贴到empty_cell_P6.xsd一次，同时画出O原子，拷贝后黏贴到empty_cell_P6.xsd两次StructureSolution添加原子StructureSolutionStructureSolutionStructureSolutionStructureSolutionStructureSolutionStructureSolutionStructureSolutionStructureSolutionRietveldrefinement把所创建的group都删除(点选椭球后删除)，重建晶体。Rietveldrefinement把所创建的group都RietveldrefinementRietveldrefinementRietveldrefinementRwp=57.26%RietveldrefinementRwp=57.26%RietveldrefinementRietveldrefinementStructureSolutionRwp=54.22%StructureSolutionRwp=54.22%RietveldrefinementRietveldrefinementRietveldrefinementRwp=53.57%RietveldrefinementRwp=53.57%RietveldrefinementRietveldrefinement不断精修，可使Rwp变小，最终结果为：Rietveldrefinement不断精修，可使Rwp变小，最终结果为：RietveldreStructureSolutionSi的位置O的位置StructureSolutionSi的位置O的位置由石英晶体的XRD图解析出该晶体的结构唐家业SA08014019由石英晶体的XRD图唐家业主要内容IndexingPawleyfittingStructuresolutionRietveldrefinement主要内容Indexing

INDEXING导入实验数据File/Import/Examples/Reflex/ExperimentalData/Bruker/Quartz.raw文件。如下图所示：INDEXING导入实验数据File/Import

INDEXING将导入的石英衍射谱，去背底，平滑，剥离Ka2产生的衍射峰。具体操作如下：INDEXING将导入的石英衍射谱，去背底，平滑，剥离

INDEXINGINDEXING

INDEXING

Quartz(BackgroundRemoved)(Smoothed)(Stripped)图如下：INDEXINGQuartz(Ba

INDEXING打开ReflexPowderIndexing对话框，利用粉末衍射谱中的峰位确定晶系和估计晶格常数。操作步骤如下：INDEXING打开ReflexPowder

INDEXINGINDEXING

INDEXING得到的晶胞如下：INDEXING得到的晶胞如下：Pawleyfitting打开PowderRefinement对话框。选择Setup条目并点击Convergencequality右侧的More...按钮，打开RefinementConvergence

Options窗口。将Numberofcycles值从2改为5，点击OK。

Convergencequality选项提供了一种快捷的，单击选择所有参数设置的方法，它控制着模拟的速度和精确度。Pawleyfitting打开PowderRPawleyfitting

U,V,W,NA,NB和ZeroPointLineShift。将AsymmetryCorrection从None改成-Baldinozzi，允许P1,P2,P3和P4参数的精修。20个背底系数的精修在默认状态下都处于打开状态。PawleyfittingU,V,W,Pawleyfitting调节好相应的参数后，点击Refine.Pawleyfitting调节好相应的参数后，点击RefiPawleyfittingPawleyfittingPawleyfitting初步得到结果Rwp=2.90%，在误差范围内。Pawleyfitting初步得到结果Rwp=2.90%，Pawleyfitting将得到的结果寻找空间群为P4/NBMPawleyfitting将得到的结果寻找空间群为P4/NPawleyfitting对得到的结果再次精修，得到结果Rwp=2.83%，误差减小。Pawleyfitting对得到的结果再次精修，得到结果RStructureSolution尝试往晶胞中添加原子。步骤：BuildCrystalsRebuildCrystal

OptionstabIgnorespecialpositionsRebuildStructureSolution尝试往晶胞中添加原子。步StructureSolution添加原子：画出Si原子，拷贝后黏贴到empty_cell_P6.xsd一次，同时画出O原子，拷贝后黏贴到empty_cell_P6.xsd两次StructureSolution添加原子StructureSolutionStructureSolutionStructureSolutionStructureSolutionStructureSolutionStructureSolutionStructureSolutionStructureSolutionRietveldrefinement把所创建的group都删除(点选椭球后删除)，重建晶体。Rietveldrefinement把所创建的group都RietveldrefinementRietveldrefinementRietveldrefinementRwp=57.26%RietveldrefinementRwp=57.26%RietveldrefinementRietveldrefinementStructureSolutionRwp=54.22%StructureSolutionRwp=54.22%RietveldrefinementRietveld