Reverse Monte Carlo structural model for a zirconium-based metallic glass incorporating fluctuation microscopy medium-range order data

We used reverse Monte Carlo (RMC) modeling to simulate the atomic structure of a Zr-based bulk metallic glass (BMG), incorporating short-range structural data from the electron diffraction total reduced density functionG(r) and medium-range structural data from fluctuation electron microscopy (FEM). Including the FEM data created within the model loosely ordered planar atomic arrangements covering regions ∼1 nm in diameter without degrading the agreement withG(r). RMC refinement against onlyG(r) produced no agreement with FEM. Improved simulations are needed to create fully realistic BMG structures, but these results show that including FEM in RMC further constrains the structure compared withG(r) data alone and that the FEM signal in real materials is likely to arise from pseudo-planar arrangements of atoms.