Using Similarity Metrics to Quantify Differences in High-Throughput Data Sets: Application to X-ray Diffraction Patterns.

The objective of this research is to demonstrate how similarity metrics can be used to quantify differences between sets of diffraction patterns. A set of 49 similarity metrics is implemented to analyze and quantify similarities between different Gaussian-based peak responses, as a surrogate for different characteristics in X-ray diffraction (XRD) patterns. A methodological approach was used to identify and demonstrate how sensitive these metrics are to expected peak features.

Effect of vacancy defects on generalized stacking fault energy of fcc metals.

Molecular dynamics (MD) and density functional theory (DFT) studies were performed to investigate the influence of vacancy defects on generalized stacking fault (GSF) energy of fcc metals. MEAM and EAM potentials were used for MD simulations, and DFT calculations were performed to test the accuracy of different common parameter sets for MEAM and EAM potentials in predicting GSF with different fractions of vacancy defects. Vacancy defects were placed at the stacking fault plane or at nearby atomic layers.