Ab initio molecular dynamics simulations of nano-crystallization of Fe-based amorphous alloys with early transition metals

Yao Cen Wang, Yan Zhang, Yoshiyuki Kawazoe, Jun Shen, Chong De Cao

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

The addition of early transition metals (ETMs) into Fe-based amorphous alloys is practically found to be effective in reducing the α-Fe grain size in crystallization process. In this paper, by using ab initio molecular dynamics simulations, the mechanism of the effect of two typical ETMs (Nb and W) on nano-crystallization is studied. It is found that the diffusion ability in amorphous alloy is mainly determined by the bonding energy of the atom rather than the size or weight of the atom. The alloying of B dramatically reduces the diffusion ability of the ETM atoms, which prevents the supply of Fe near the grain surface and consequently suppresses the growth of α-Fe grains. Moreover, the difference in grain refining effectiveness between Nb and W could be attributed to the larger bonding energy between Nb and B than that between W and B.

Original languageEnglish
Article number116401
JournalChinese Physics B
Volume27
Issue number11
DOIs
Publication statusPublished - 2018
Externally publishedYes

Keywords

  • Ab initio molecular dynamics
  • Atomic diffusion
  • Fe-based amorphous alloys
  • Nano-crystallization

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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