Virtual Angstrom-Beam Electron Diffraction Analysis for Zr80Pt20 Metallic Glasses

To analyze amorphous structure models obtained by a molecular dynamics (or reverse Monte Carlo) simulation, we propose a virtual angstrom-beam electron diffraction analysis. In this analysis, local electron diffraction patterns are calculated for the amorphous models at equal intervals as performed in the experiment, and the local structures that generate paired diffraction spots in the diffraction patterns are further analyzed by combining them with a Fourier transform and a Voronoi polyhedral analysis. For an example of Zr80Pt20, an aggregate of coordination polyhedra is formed which generates similar diffraction patterns from most parts within the aggregate. Furthermore, the coordination polyhedra are connected in certain orientational relationships which could enhance the intensity of the diffraction spots.

Automated summary

This study proposes a virtual angstrom-beam electron diffraction analysis method for analyzing amorphous structure models obtained through molecular dynamics simulations. It calculates local electron diffraction patterns of the models at equal intervals and further analyzes the local structures that generate paired diffraction spots by combining them with Fourier transform and Voronoi polyhedral analysis. The analysis on an example of Zr80Pt20 reveals the formation of an aggregate of coordination polyhedra that generate similar diffraction patterns, and the existence of certain orientational relationships that enhance the intensity of the diffraction spots.