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

K Pussi; D V Louzguine-Luzgin; J Nokelaineni; B Barbiellini; V Kothalawala; K Ohara; H Yamada; A Bansil; S Kamali

doi:10.1088/1361-648X/ac6a9a

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

J Phys Condens Matter. 2022 May 12;34(28). doi: 10.1088/1361-648X/ac6a9a.

Authors

K Pussi^{1

2}, D V Louzguine-Luzgin^{3

4}, J Nokelaineni^{1

5}, B Barbiellini^{1

5}, V Kothalawala¹, K Ohara⁶, H Yamada⁶, A Bansil⁵, S Kamali^{7

8}

Affiliations

¹ Physics Department, School of Engineering Science, LUT University, 53851 Lappeenranta, Finland.
² Natural Resources Institute Finland (Luke), Production Systems, 00790 Helsinki, Finland.
³ Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai 980-8577, Japan.
⁴ MathAM-OIL, National Institute of Advanced Industrial Science and Technology (AIST), Sendai 980-8577, Japan.
⁵ Physics Department, Northeastern University, Boston, MA 02115, United States of America.
⁶ Japan Synchrotron Radiation Research Institute, SPring-8, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198, Japan.
⁷ Department of Mechanical, Aerospace and Biomedical Engineering, University of Tennessee Space Institute, Tullahoma, TN 37388, United States of America.
⁸ Department of Physics and Astronomy, Middle Tennessee State University, Murfreesboro, TN 37132, United States of America.

PMID: 35472853
DOI: 10.1088/1361-648X/ac6a9a

Abstract

Amorphous bulk metallic glasses with the composition Fe₄₈Cr₁₅Mo₁₄C₁₅B₆Y₂have 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 ourab initiosimulations of the metallic glass. Our study contributes to the understanding of functional properties of Fe-based bulk metallic glasses driven by disorder effects.

Keywords: HE-XRD; bulk metallic glasses; reverse Monte Carlo.