Powder Diffraction and Rietveld Refinement School 2010

我们在现代生活中认为理所当然的许多技术进步都依赖于科学家生产具有可开发特性的新功能材料。例子包括现代显示器中使用的光学材料、计算机数据存储核心的磁性材料、用于生产当今社会所依赖的燃料的催化剂以及将支撑替代燃料发展的材料。未来的燃料。理解所有功能材料的关键是在原子水平上理解它们的结构-正是原子的特定排列产生了特定的性质。粉末衍射是测定功能材料结构的主要技术之一。在这种技术中，X射线或中子束从多晶样品散射的方向和这些衍射束的强度给出了结构信息。分析粉末衍射数据所需的主要技术之一是Rietveld精修。在这里，将从结构模型计算的粉末衍射图案与实验数据进行比较，并使用最小化技术来调整模型的各种参数（包括原子排列）以获得最佳的一致性。该提案旨在获得资金，以培训40名博士生掌握这一重要技术。他们接受的培训将有助于他们的研究工作。

Many of the technological advances that we take for granted in modern life have relied on scientists producing new functional materials with exploitable properties. Examples include the optical materials used in modern displays, the magnetic materials that lie at the heart of data storage in our computers, the catalysts that are used to produce the fuels that society depends on today and the materials that will underpin developments in alternative fuels for the future. The key to understanding all functional materials is to understand their structure at the atomic level - it is the specific arrangement of atoms that gives rise to specific properties. One of the major techniques used to determine the structures of functional materials is powder diffraction. In this technique the directions in which beams of X-rays or neutrons are scattered from a polycrystalline sample and the intensities of these diffracted beams gives the structural information. One of the main techniques required to analyse powder diffraction data is Rietveld refinement. Here one compares the powder diffraction pattern calculated from a structural model with experimental data, and uses a minimisation technique to adjust various parameters of the model (including the atomic arrangement) to get the best possible agreement. This proposal aims to secure funding to train 40 PhD students in this important technique. The training they receive will help them in their research endeavours.