A detailed understanding of the origin and mechanisms of interesting and functionally useful properties of materials is fundamental to their development and application in many areas of research. Often these important properties are a result of local disruptions in the long range structural order. The extraction of a quantitative description of the local structural disorder from the diffuse part of the diffraction pattern is a complex and computationally intensive endeavor requiring the simulation of many model crystals. Using the newly developed software ZODS (Z�rich Oak Ridge Disorder Simulations) a quantitative description of the 2-D disordered up-conversion material �-NaLaF4 and the progress toward further verification of the ZODS disorder solution using Molecular Dynamics along with a statistical analysis of the errors inherent in the modeling process will be presented.  We acknowledge support of the National Science Foundation, Swiss National Science Foundation and the U.S. Dept. Energy, Office of Science.

??Quantitative structural solution of rare earth doped disordered up-conversion material β-NaLaF4

245th National Meeting (2013)

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