Physical Sciences and Mathematics Commons^™

Methods For Quantitative Local Structure Analysis Of Crystalline Materials Employing High Performance Computing, Tara Marie Michels-Clark

Doctoral Dissertations

A fundamental computational methodology was investigated to extract quantitative local structure information from single crystal diffuse scattering data. The principles of a highly efficient, parallelizable local structure analysis using massively parallel computing resources at Oak Ridge National Laboratory (ORNL) are demonstrated on an organic hydrocarbon compound containing stacking faults, Tris(bicyclo[2.1.1]hexeno)benzene. A probabilistic model of the stacking variations with a five layer interaction depth was developed. The final model structure motif statistics are verified using the steady state distribution of Markov matrix representing the four to five layer transitions. The computations revealed that highly parallelizable “structure-clones” could replace less computationally efficient …