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

doi:10.1088/1674-1056/27/11/116401

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.

Keywords: ab initio molecular dynamics Fe-based amorphous alloys nano-crystallization atomic diffusion

Received: 17 July 2018
Revised: 28 August 2018
Accepted manuscript online:

PACS:	64.60.Ej	(Studies/theory of phase transitions of specific substances)
	71.15.Pd	(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
	71.55.Jv	(Disordered structures; amorphous and glassy solids)
	75.50.Tt	(Fine-particle systems; nanocrystalline materials)

Fund:

Project supported by the National Key Research and Development Program of China (Grant No. 2016YFB0300502), the Shenzhen Municipal Fundamental Science and Technology Research Program, China (Grant No. JCYJ20170815162201821), and the Fundamental Research Funds for Central Universities, China (Grant No. 31020170QD102).

Corresponding Authors: Yao-Cen Wang
E-mail: wangyc@nwpu.edu.cn

Cite this article:

Yao-Cen Wang(汪姚岑), Yan Zhang(张岩), Yoshiyuki Kawazoe, Jun Shen(沈军), Chong-De Cao(曹崇德) Ab initio molecular dynamics simulations of nano-crystallization of Fe-based amorphous alloys with early transition metals 2018 Chin. Phys. B 27 116401

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

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