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

Journal Article · Sat Jun 01 00:00:00 EDT 2019 · Journal of Alloys and Compounds

DOI:https://doi.org/10.1016/j.jallcom.2019.03.197· OSTI ID:1542588

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). Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering
2. Fudan Univ., Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering; Key Lab. for Information Science of Electromagnetic Waves (MoE), Shanghai (China)
3. National Taiwan Science Education Center, Taipei (Taiwan); National Taipei Univ. of Technology, Taipei (Taiwan). Dept. of Electro-Optical Engineering; Taiwan Semiconductor Research Inst., Hsinchu (Taiwan). National Applied Resesarch Lab.
4. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy

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. 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: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• Sponsoring Organization: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
• DOE Contract Number: AC02-07CH11358
• OSTI ID: 1542588
• Journal Information: Journal of Alloys and Compounds, Vol. 790, Issue C; ISSN 0925-8388
• Country of Publication: United States
• Language: English