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Special glass structures for first principles studies of bulk metallic glasses

Publication ,  Journal Article
Zhu, S; Schroers, J; Curtarolo, S; Eckert, H; van de Walle, A
Published in: Acta Materialia
January 1, 2024

The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately computationally demanding to handle using the most accurate ab initio calculations. To address this, we propose to specifically design small-cell structures that best reproduce the local geometric descriptors (e.g., pairwise distances or bond angle distributions) of a large-cell simulation. We rely on molecular dynamics (MD) driven by empirical potentials to generate the target descriptors, while we use reverse Monte Carlo (RMC) methods to optimize the small-cell structure. The latter can then be used to determine mechanical and electronic properties using more accurate electronic structure calculations. The method is implemented in the Metallic Amorphous Structures Toolkit (MAST) software package.

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Published In

Acta Materialia

DOI

ISSN

1359-6454

Publication Date

January 1, 2024

Volume

262

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4017 Mechanical engineering
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics
 

Citation

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Zhu, S., Schroers, J., Curtarolo, S., Eckert, H., & van de Walle, A. (2024). Special glass structures for first principles studies of bulk metallic glasses. Acta Materialia, 262. https://doi.org/10.1016/j.actamat.2023.119456
Zhu, S., J. Schroers, S. Curtarolo, H. Eckert, and A. van de Walle. “Special glass structures for first principles studies of bulk metallic glasses.” Acta Materialia 262 (January 1, 2024). https://doi.org/10.1016/j.actamat.2023.119456.
Zhu S, Schroers J, Curtarolo S, Eckert H, van de Walle A. Special glass structures for first principles studies of bulk metallic glasses. Acta Materialia. 2024 Jan 1;262.
Zhu, S., et al. “Special glass structures for first principles studies of bulk metallic glasses.” Acta Materialia, vol. 262, Jan. 2024. Scopus, doi:10.1016/j.actamat.2023.119456.
Zhu S, Schroers J, Curtarolo S, Eckert H, van de Walle A. Special glass structures for first principles studies of bulk metallic glasses. Acta Materialia. 2024 Jan 1;262.
Journal cover image

Published In

Acta Materialia

DOI

ISSN

1359-6454

Publication Date

January 1, 2024

Volume

262

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4017 Mechanical engineering
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics