ixrd_simulator

ixrd_simulator simulates geometric interactions between a monochromatic X-ray beam and polycrystalline microstructures to model three-dimensional X-ray diffraction patterns for high-energy X-ray diffraction microscopy.

Key Features:

• Tetrahedral Mesh Representation: The sample is represented as a tetrahedral mesh with each element capable of holding intragranular lattice variation.
• Flexible Beam and Sample Modeling: The X-ray beam is approximated as an arbitrary convex polyhedral region in space and the sample can undergo arbitrary rigid motions.
• Analytical Solutions to Laue Equations: Diffraction is computed using analytical solutions to a modified, time-dependent form of the Laue equations.
• Optimization and Exploration: The simulator evaluates which sample quantities are reconstructable from given acquisition schemes and explores measurement sequences to optimize run times and sampling efficiency.

Scientific Applications:

• High-Energy X-ray Diffraction Microscopy: Modeling interactions between X-rays and complex polycrystalline microstructures in three-dimensional X-ray diffraction microscopy experiments.
• Experimental Design and Optimization: Simulating acquisition schemes and measurement sequences to inform experimental setup choices and sampling strategies.
• Data Reconstruction Analysis: Assessing the feasibility of reconstructing specific sample properties from simulated diffraction data.

Methodology:

The simulator represents microstructures on a tetrahedral mesh with intragranular lattice variation, models the monochromatic X-ray beam as an arbitrary convex polyhedral region and sample rigid motions, and computes diffraction via analytical solutions to a modified, time-dependent form of the Laue equations.