Atomic structure of an FeCrMoCBY metallic glass revealed by high energy x-ray diffraction

Abstract

Amorphous bulk metallic glasses with the composition Fe48Cr15Mo14C15B6Y2 have been of interest due to their special mechanical and electronic properties, including corrosion resistance, high yield-strength, large elasticity, catalytic performance, and soft ferromagnetism. Here, we apply a reverse Monte Carlo technique to unravel the atomic structure of these glasses. The pair-distribution functions for various atomic pairs are computed based on the high-energy x-ray diffraction data we have taken from an amorphous sample. Monte Carlo cycles are used to move the atomic positions until the model reproduces the experimental pair-distribution function. The resulting fitted model is consistent with our ab-initio simulations of the metallic glass. Our study contributes to the understanding of functional properties of Fe-based bulk metallic glasses driven by disorder effects.

Atomic Structure of Mn-Doped CoFe2O4 Nanoparticles for Metal–Air Battery Applications

“…The RMC method can provide snapshot views of about 10 4 atoms, which is much larger than the number of atoms conventionally used in first-principles simulations [38,39], although efficient exploitation of high-performance computing resources is continuing to extend the reach of these precise computational methods to increasingly larger molecular and condensed matter systems [40]. If the RMC fit is consistent with all the data available, then the resulting configuration will accurately capture the structural characteristics of the sample being studied.…”

“…If the RMC fit is consistent with all the data available, then the resulting configuration will accurately capture the structural characteristics of the sample being studied. Along these lines, Pussi et al [39] have shown how the atomic structure of the FeCrMoCBY metallic glass can be resolved by combining density functional theory (DFT) calculations with a PDF analysis.…”