Bergman-type medium range order in amorphous Zr₇₇Rh₂₃ alloy studied by ab initio molecular dynamics simulations

Journal Article · Fri Mar 15 00:00:00 EDT 2019 · Journal of Alloys and Compounds

DOI:https://doi.org/10.1016/j.jallcom.2019.03.197· OSTI ID:1506108

Guo, Y. R. ^[1]; Qiao, Chong ^[1]; Wang, J. J. ^[1]; Shen, H. ^[1]; Wang, S. Y.  ^[2]; Zheng, Y. X. ^[1]; Zhang, R. J. ^[1]; Chen, L. Y. ^[1]; Su, Wan -Sheng  ^[3]; Wang, C. Z. ^[4]; Ho, K. M. ^[4]

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1. Fudan Univ., Shanghai (China)
2. Fudan Univ., Shanghai (China); Key Laboratory for Information Science of Electromagnetic Waves (MoE), Shanghai (China)
3. National Taiwan Science Education Center, Taipei (Taiwan); National Taipei Univ. of Technology, Taipei (Taiwan); Taiwan Semiconductor Research Institute, Hsinchu (Taiwan)
4. Ames Lab. and Iowa State Univ., Ames, IA (United States)

In recent years, some arguments about the existence of medium-range order (MRO) in the Zr-Rh system have been put forward. However, research on the structural features of the Zr-Rh binary alloy at the atomic level is still lacking. This study uses ab initio molecular dynamics simulations to systematically study the local structures of Zr₇₇Rh₂₃ from the liquid to the glassy states. Pair correlation function (PCF), coordination number (CN), Honeycutt–Anderson(HA) index, bond-angle distribution functions, and the Voronoi tessellation method are used to reveal a clear icosahedral-like configuration in the amorphous Zr₇₇Rh₂₃ alloy. It is noteworthy that the splitting in the second peak of the partial PDF implies the existence of a medium range order (MRO) in the Zr₇₇Rh₂₃ system. We obtain the local order in three-dimensional atomic density distributions by using a new atomistic cluster alignment (ACA) method. Interestingly, a Bergman-type MRO is observed in the glassy Zr₇₇Rh₂₃. Furthermore, the spatial distribution and connections of icosahedral-like clusters are shown to further demonstrate the MRO network. In conclusion, our findings shed light on the nature of atomic local structures of amorphous Zr₇₇Rh₂₃ alloy and have important implications to understanding the formation of various MROs in metallic glasses.

• Research Organization: Ames Lab., Ames, IA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: 61427815; 11374055; 18JC1411500; MOST-107-2112-M-979-001; AC02-07CH11358
• OSTI ID: 1506108
• Alternate ID(s): OSTI ID: 1642287
• Report Number(s): IS-J-9925
• Journal Information: Journal of Alloys and Compounds, Vol. 790, Issue C; ISSN 0925-8388
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

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