Cody Kunka¹, Brad L. Boyce¹, Stephen M. Foiles¹, Remi Dingreville¹; ¹Sandia National Laboratories

Since the landmark development of the Scherrer Method 100 years ago, many specialized versions of diffractogram width analysis have originated to nondestructively characterize large volumes of unique nano materials. To facilitate rational applications of width analyses, we present a unified theory and generalized nomenclature using atomistic modeling. We demonstrate the width-method selection, in terms of width type, broadening sources, and functional forms, can affect not only the magnitudes but also the trends of the crystallographic predictions. The present methodology can be applied to various nanocrystalline systems and loading conditions to guide the associated experimental investigations.