Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 34, Issue 28, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/1361-648X/ac6a9a
Keywords
bulk metallic glasses; HE-XRD; reverse Monte Carlo
Categories
Funding
- Academy of Finland [326325]
- US Department of Energy (DOE), Office of Science, Basic Energy Sciences [DE-FG02-07ER46352]
- NERSC supercomputing center through DOE [DE-AC02-05CH11231]
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In this study, a reverse Monte Carlo technique is applied to determine the atomic structure of amorphous bulk metallic glasses. The findings contribute to the understanding of the functional properties of Fe-based metallic glasses driven by disorder effects.
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.
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