Using Simulated Selected Area Electron Diffraction Patterns to Validate Molecular Dynamics Models of Metallic Glasses

Metallic glasses are a class of material with many potential applications. However, they are difficult to produce, placing emphasis on simulations. There are difficulties in validating the simulated structures of these complex materials, so the application of virtual diffraction patterns to validate molecular dynamics samples of metallic glasses is explored and compared to traditional radial distribution functions. These patterns are tested with several types of CuZr samples: a true metallic glass sample formed by quenching, two tiles of different sizes, a larger sample created by repeating the true sample, and two mechanical alloying samples. The resulting stress-strain curves show a link between strain hardening behaviour and intense points further from the centre of the diffraction patterns. These diffraction patterns offer additional insights into the structures of metallic glasses compared to radial distribution functions and are a valuable tool for validation of molecular dynamics samples of metallic glasses.