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Reverse Monte Carlo structural model for a zirconium-based metallic glass incorporating fluctuation microscopy medium-range order data

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Abstract

We used reverse Monte Carlo (RMC) modeling to simulate the atomic structure of a Zr-based bulk metallic glass (BMG), incorporating short-range structural data from the electron diffraction total reduced density function G(r) and medium-range structural data from fluctuation electron microscopy (FEM). Including the FEM data created within the model loosely ordered planar atomic arrangements covering regions ∼1 nm in diameter without degrading the agreement with G(r). RMC refinement against only G(r) produced no agreement with FEM. Improved simulations are needed to create fully realistic BMG structures, but these results show that including FEM in RMC further constrains the structure compared with G(r) data alone and that the FEM signal in real materials is likely to arise from pseudo-planar arrangements of atoms.

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Authors and Affiliations

  1. Department of Materials Science and Engineering, University of Wisconsin, Madison, Wisconsin, 53706-1595, USA

    Jinwoo Hwang, Anna M. Clausen, Hongbo Cao & Paul M. Voyles

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  1. Jinwoo Hwang
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  2. Anna M. Clausen
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  3. Hongbo Cao
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Correspondence to Jinwoo Hwang.

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Hwang, J., Clausen, A.M., Cao, H. et al. Reverse Monte Carlo structural model for a zirconium-based metallic glass incorporating fluctuation microscopy medium-range order data. Journal of Materials Research 24, 3121–3129 (2009). https://doi.org/10.1557/jmr.2009.0386

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  • DOI: https://doi.org/10.1557/jmr.2009.0386

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