Linking between Atomistic Simulation and Experiment via Virtual Diffraction Computation
Douglas Spearot (University of Arkansas), Shawn Coleman (University of Arkansas)
From Atomistics to Reality: Spanning Scales in Simulations and Experiments Symposium A
Wed 9:00 - 10:30
CIT 165
One of the limitations of atomistic simulation is that the computational tools used to identify nanoscale structure in materials, such as centrosymmetry, are not directly comparable with those used to study nanoscale structure experimentally. Experimentally, diffraction techniques are commonly used to extract information regarding the nanoscale structure of materials. The objective of this work is to develop and implement an algorithm to compute x-ray and electron diffraction patterns from atomistic simulation data, without a priori knowledge of the atomic structure of the material. In this presentation, virtual x-ray and electron diffraction techniques are employed to study (1) low- and large-angle symmetric tilt Ni grain boundaries and (2) phase stability and interface structure in alumina. The application of the virtual diffraction technique to alumina is particularly novel and provides a computational tool that can be used to identify the different alumina polymorphs.