Microalloying effect in ternary Al-Sm-X (X = Ag, Au, Cu) metallic glasses studied by ab initio molecular dynamics

Xi, J.;Bokas, G.;Schultz, L.E.;Gao, M.;Szlufarska, I.;et.al.
(2020) Computational Materials Science — Vol. 185, p. 109958 (2020)

Files

1-s20-S0927025620304493-am.pdf
  • Open Access
  • Adobe PDF
  • 822.58 KB
Download

Details

Authors
  • Xi, J.orcid-logoUniversity of Wisconsin-Madison, Department of Material Science and Engineering, Madison, USA
    Author
  • Bokas, G.UCLouvain
    Author
  • Schultz, L.E.University of Wisconsin-Madison, Department of Material Science and Engineering, Madison, USA
    Author
  • Gao, M.orcid-logoUniversity of Wisconsin-Madison, Department of Material Science and Engineering, Madison, USA
    Author
  • Szlufarska, I.University of Wisconsin-Madison, Department of Engineering Physics, 1500 Engineering Dr., Madison, USA
    Author
Show more
Abstract
The icosahedral-like polyhedral fraction (ICO-like fraction) has been studied as a criterion for predicting the glass-forming ability of bulk ternary metallic glasses, Al90Sm8X2 (X = Al (binary), Cu, Ag, Au), using ab initio molecular dynamics (AIMD) simulations. We found that the ICO-like fraction can be determined with adequate precision to explore correlations with AIMD simulations. We then demonstrated that ICO-like fraction correlates with the critical cooling rate, which is a widely used intrinsic measure of glass forming ability. These results suggest that the ICO-like fraction from AIMD simulations may offer a useful guide for searching and screening for good glass formers
Affiliations

Citations

  • APA
  • Chicago
  • FWB

Xi, J., Bokas, G., Schultz, L. E., Gao, M., Zhao, L., Shen, Y., Perepezko, J. H., Morgan, D., & Szlufarska, I. (2020). Microalloying effect in ternary Al-Sm-X (X = Ag, Au, Cu) metallic glasses studied by ab initio molecular dynamics. Computational Materials Science, 185, 109958. https://doi.org/10.1016/j.commatsci.2020.109958 (Original work published 2020)