Aspherical atom-model developing novel methods for crystal structure determination of partially disordered materials

非球面原子模型开发了确定部分无序材料晶体结构的新方法

• 批准号: 506019941
• 负责人: Professor Dr. Reinhard Neder
• 金额: --
• 依托单位: Lehrstuhl für Kristallografie und Strukturphysik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/506019941?language=en
• 关键词: Aspherical; atom; model; developing; novel

The project aims to implement aspherical atom models into the interpretation of total scattering data. We expect a significant improvement for the understanding of the driving forces behind disorder in organic matter. As recently shown, aspherical atom models allow a clearly better analysis of structural parameters, especially those for light atoms such as Hydrogen. As these light atoms play a crucial role in the local arrangement of the molecules, which are in turn responsible for the disorder, we will be able to understand the reasons for varying local order at a much better level. To achieve this goal we will implement the AAM modeles encoded in the DISCaMB library into our DISCUS program suite, which is designed to simulate disordered structures and nanoparticles. This will not only allow to model single crystal diffraction data (as several available pieces of software do) but also to extend frontiers of current applicability of AAM onto disordered materials. This is because DISCUS software can already by used for modeling of powder diffraction, Pair Distribution Function (PDF), 3D-PDF and 3D-delta-PDF and the implementation of DISCaMB in DISCUS will immediately allow the use of AAM in the case of datasets other than single crystal Bragg diffraction type. The main idea behind the project is to apply AAM models to new kinds of diffraction datasets: powder diffraction, Pair Distribution Function (PDF), 3D-PDF and 3D-delta-PDF. This is a completely new, challenging task where no previous investigations have been performed. The application of AAM to modeling of diffuse scattering, if successful, will surely allow much better understating of a new classes of materials which could not be well understood before. To our best knowledge there is no previous examples of using of AAM to powder diffraction (with one exception), Pair Distribution Function (PDF), 3D-PDF and 3D-delta-PDF. This means our project is a pioneer in that field. The implementation of AAM into DISCUS will require both tests of the new software on already known and published structural data, and measurements of single crystal and powder diffraction data on model samples. Finally, we will apply newly established methods to new, interesting classes of mainly organic materials already showing significant level of diffuse scattering. The newly created computer software (DISCUS with DISCaMB library incorporated) will be freely available and the finding of the project will be shared with the community.

该项目旨在将非球面原子模型用于解释总散射数据。我们期待着对有机物无序背后驱动力的理解有重大改进。正如最近所示，非球面原子模型允许更好地分析结构参数，特别是氢等轻原子。由于这些轻原子在分子的局部排列中起着至关重要的作用，而分子的局部排列又是造成无序的原因，因此我们将能够更好地理解局部有序变化的原因。为了实现这一目标，我们将在DISCaMB库中编码的AAM模型实现到我们的DISCUS程序套件中，该程序套件旨在模拟无序结构和纳米颗粒。这将不仅允许模拟单晶衍射数据（如几个可用的软件），而且还将AAM当前适用性的前沿扩展到无序材料上。这是因为DISCUS软件已经可以用于粉末衍射、对分布函数（PDF）、3D-PDF和3D-delta-PDF的建模，并且DISCaMB在DISCUS中的实现将立即允许在单晶布拉格衍射类型之外的数据集的情况下使用AAM。该项目背后的主要思想是将AAM模型应用于新型衍射数据集：粉末衍射，成对分布函数（PDF），3D-PDF和3D-delta-PDF。这是一项全新的、具有挑战性的任务，以前没有进行过调查。AAM在漫散射建模中的应用，如果成功的话，必将使人们更好地理解以前不能很好理解的一类新材料。据我们所知，以前没有将AAM用于粉末衍射（有一个例外），对分布函数（PDF），3D-PDF和3D-delta-PDF的例子。这意味着我们的项目是该领域的先驱。在DISCUS中实施AAM将需要在已知和公布的结构数据上测试新软件，并测量模型样品的单晶和粉末衍射数据。最后，我们将应用新建立的方法，新的，有趣的类主要有机材料已经显示出显着的漫散射水平。新创建的计算机软件（包含DISCaMB库的DISCUS）将免费提供，项目的成果将与社区分享。