National Institute for Materials Science Reveals Crystal Structures Robotically
Researchers at the National Institute for Materials Science (NIMS) in Japan have automated a complex and labor-intensive process for analyzing the results of X-ray diffraction studies, which are used to determine the structure of crystalline materials. The team described the development and application of their technique in the journal Science and Technology of Advanced Materials: Methods.
X-rays fired at a crystal interact with the geometric arrangement of its particles, and are diffracted in many directions in a complex pattern of rays that depends on the crystal's precise structure. Experts analyze the pattern and intensity of the diffracted X-rays to determine the crystal's internal arrangement. This is a powerful and widely used process for revealing the three-dimensional atomic structure of new materials. A well-established mathematical procedure, called Rietveld analysis, is used for interpreting X-ray diffraction data, but it is time-consuming and requires manual trial-and-error refinement of the results.