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Bond length deviation in CuZr metallic glasses

Peng, Chuan-Xiao and Şopu, Daniel and Song, Kai-Kai and Zhang, Zhen-Ting and Wang, Li and Eckert, Jürgen (2017):
Bond length deviation in CuZr metallic glasses.
In: Physical Review B, pp. 174112 (8), 96, (17), ISSN 2469-9950,
DOI: 10.1103/PhysRevB.96.174112,
[Online-Edition: https://doi.org/10.1103/PhysRevB.96.174112],
[Article]

Abstract

We define a structural parameter, called atomic bond length deviation (BLD_i), to characterize structural heterogeneity of CuZr melt and metallic glass (MG). Molecular dynamics simulations have been performed to explore the average BLD_i of the system evolution with temperature during Cu_64Zr_36 and Cu_50 Zr_50 MGs formation and the correlation between BLD_i and thermal relaxation/local atomic shear strain upon compressive loading. The results indicate that BLD_i contains both symmetrical characteristic and volumetric information of the short-range order clusters while symmetry seems to play a more important role in relaxation and deformation events; the fast decreasing of average BLD_i near above the glass transition temperature T_g with decreasing temperature corresponds to the sharp increase of the number of full icosahedra while the shear transformation zones or single jump events have a high propensity to originate from those regions with the higher BLD_i clusters. Additionally,the system average BLD_i can also be accessed experimentally, through the radial distribution function.

Item Type: Article
Erschienen: 2017
Creators: Peng, Chuan-Xiao and Şopu, Daniel and Song, Kai-Kai and Zhang, Zhen-Ting and Wang, Li and Eckert, Jürgen
Title: Bond length deviation in CuZr metallic glasses
Language: English
Abstract:

We define a structural parameter, called atomic bond length deviation (BLD_i), to characterize structural heterogeneity of CuZr melt and metallic glass (MG). Molecular dynamics simulations have been performed to explore the average BLD_i of the system evolution with temperature during Cu_64Zr_36 and Cu_50 Zr_50 MGs formation and the correlation between BLD_i and thermal relaxation/local atomic shear strain upon compressive loading. The results indicate that BLD_i contains both symmetrical characteristic and volumetric information of the short-range order clusters while symmetry seems to play a more important role in relaxation and deformation events; the fast decreasing of average BLD_i near above the glass transition temperature T_g with decreasing temperature corresponds to the sharp increase of the number of full icosahedra while the shear transformation zones or single jump events have a high propensity to originate from those regions with the higher BLD_i clusters. Additionally,the system average BLD_i can also be accessed experimentally, through the radial distribution function.

Journal or Publication Title: Physical Review B
Volume: 96
Number: 17
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 30 Nov 2017 11:41
DOI: 10.1103/PhysRevB.96.174112
Official URL: https://doi.org/10.1103/PhysRevB.96.174112
Funders: Financial support from the National Natural Science Foundation of China (Grants No. 51371108 and No. 51501103) and the Young Scholars Program of Shandong University, Weihai are gratefully acknowledged. D.S ̧ . acknowledges the financial, support by the German Science Foundation (DFG) through Grant No. SO 1518/1-1. Additional support through the European Research Council under the ERC Advanced Grant INTELHYB (Grant No. ERC-2013-ADG-340025) is gratefully acknowledged., A major part of the present com- putation was carried out using the Supercomputer Center at Shandong University (Weihai).
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