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A computational study of diffusion in a glass-forming metallic liquid
Scientific Reports
  • T. Wang, Ames Laboratory
  • F. Zhang, Ames Laboratory
  • L. Yang, Ames Laboratory
  • X. W. Fang, Kuang-Chi Institute of Advanced Technology
  • S. H. Zhou, Ames Laboratory
  • Matthew J. Kramer, Ames Laboratory
  • Cai-Zhuang Wang, Ames Laboratory
  • Kai-Ming Ho, Iowa State University and Ames Laboratory
  • Ralph E. Napolitano, Iowa State University and Ames Laboratory
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Liquid phase diffusion plays a critical role in phase transformations (e.g. glass transformation and devitrification) observed in marginal glass forming systems such as Al-Sm. Controlling transformation pathways in such cases requires a comprehensive description of diffusivity, including the associated composition and temperature dependencies. In the computational study reported here, we examine atomic diffusion in Al-Sm liquids using ab initio molecular dynamics (AIMD) and determine the diffusivities of Al and Sm for selected alloy compositions. Non-Arrhenius diffusion behavior is observed in the undercooled liquids with an enhanced local structural ordering. Through assessment of our AIMD result, we construct a general formulation for Al-Sm liquid, involving a diffusion mobility database that includes composition and temperature dependence. A Volmer-Fulcher-Tammann (VFT) equation is adopted for describing the non-Arrhenius behavior observed in the undercooled liquid. The composition dependence of diffusivity is found quite strong, even for the Al-rich region contrary to the sole previous report on this binary system. The model is used in combination with the available thermodynamic database to predict specific diffusivities and compares well with reported experimental data for 0.6 at.% and 5.6 at.% Sm in Al-Sm alloys.


This article is published as Wang, T., F. Zhang, L. Yang, X. W. Fang, S. H. Zhou, M. J. Kramer, C. Z. Wang, K. M. Ho, and R. E. Napolitano. "A computational study of diffusion in a glass-forming metallic liquid." Scientific Reports 5 (2015): 10956. DOI: 10.1038/srep10956. Posted with permission.

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T. Wang, F. Zhang, L. Yang, X. W. Fang, et al.. "A computational study of diffusion in a glass-forming metallic liquid" Scientific Reports Vol. 5 (2015) p. 10956
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