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Title: Bergman-type medium range order in amorphous Zr 77Rh 23 alloy studied by ab initio molecular dynamics simulations

Abstract

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 Zr 77Rh 23 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 Zr 77Rh 23 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 Zr 77Rh 23 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 Zr 77Rh 23. 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 Zr 77Rh 23 alloy and have important implications to understanding the formation ofmore » various MROs in metallic glasses.« less

Authors:
 [1];  [1];  [1];  [1]; ORCiD logo [2];  [1];  [1];  [1]; ORCiD logo [3];  [4];  [4]
  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)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1506108
Report Number(s):
IS-J-9925
Journal ID: ISSN 0925-8388
Grant/Contract Number:  
61427815; 11374055; 18JC1411500; MOST-107-2112-M-979-001; AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Alloys and Compounds
Additional Journal Information:
Journal Volume: 790; Journal Issue: C; Journal ID: ISSN 0925-8388
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Zr77Rh23 alloy; Metallic glass; Short-range order; Medium-range order; ab initio molecular dynamics

Citation Formats

Guo, Y. R., Qiao, Chong, Wang, J. J., Shen, H., Wang, S. Y., Zheng, Y. X., Zhang, R. J., Chen, L. Y., Su, Wan -Sheng, Wang, C. Z., and Ho, K. M. Bergman-type medium range order in amorphous Zr77Rh23 alloy studied by ab initio molecular dynamics simulations. United States: N. p., 2019. Web. doi:10.1016/j.jallcom.2019.03.197.
Guo, Y. R., Qiao, Chong, Wang, J. J., Shen, H., Wang, S. Y., Zheng, Y. X., Zhang, R. J., Chen, L. Y., Su, Wan -Sheng, Wang, C. Z., & Ho, K. M. Bergman-type medium range order in amorphous Zr77Rh23 alloy studied by ab initio molecular dynamics simulations. United States. doi:10.1016/j.jallcom.2019.03.197.
Guo, Y. R., Qiao, Chong, Wang, J. J., Shen, H., Wang, S. Y., Zheng, Y. X., Zhang, R. J., Chen, L. Y., Su, Wan -Sheng, Wang, C. Z., and Ho, K. M. Fri . "Bergman-type medium range order in amorphous Zr77Rh23 alloy studied by ab initio molecular dynamics simulations". United States. doi:10.1016/j.jallcom.2019.03.197.
@article{osti_1506108,
title = {Bergman-type medium range order in amorphous Zr77Rh23 alloy studied by ab initio molecular dynamics simulations},
author = {Guo, Y. R. and Qiao, Chong and Wang, J. J. and Shen, H. and Wang, S. Y. and Zheng, Y. X. and Zhang, R. J. and Chen, L. Y. and Su, Wan -Sheng and Wang, C. Z. and Ho, K. M.},
abstractNote = {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.},
doi = {10.1016/j.jallcom.2019.03.197},
journal = {Journal of Alloys and Compounds},
number = C,
volume = 790,
place = {United States},
year = {2019},
month = {3}
}

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This content will become publicly available on March 15, 2020
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