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First-principles study of the effect of Ni segregation on the interface of bcc-Fe/Cu-precipitation

HAIYAN WANG1,2, XUEYUN GAO1,3,* , HUIPING REN4, BAOWEI LI4, ZONGCHANG LIU1

Affiliation

  1. School of material and metallurgy Inner Mongolia University of Science and Technology, Baotou 014010, P.R. China
  2. Key Laboratory of Integrated Exploitation of Bayan Obo Multi Metal Resources, Inner Mongolia University of Science and Technology Baotou 014010, P . China
  3. Beris Engineering and Research Corporation, Baotou 014010, P.R. China
  4. Key Laboratory of Integrated Exploitation of Bayan Obo Multi Metal Resources, Inner Mongolia University of Science and Technology Baotou 014010, P. China

Abstract

The effect of Ni on the interface of ε-Cu precipitates in bcc-Fe matrix was investigated by first principles calculations, and the followed interfacial binding was discussed as well. The result indicate that, when Ni segregate at the bcc-Fe/ε-Cu interface, the electrons around Ni increase, and the interfacial bonding is mixed with ionic nature; at the meanwhile, the charges around the Ni distorted directions toward its neighboring atoms are enhanced. Due to the changes of the electronic structure in the system, the ideal work of adhesion of the interface increases, which means the interface with Ni segregation is more stable than the Ni free one. The calculations of the quasistatic ideal tensile strength show that the tensile strength of the interface is somewhat lower, but the plastic is enhanced, which means that the toughness of the interface is improved significantly due to the Ni segregation..

Keywords

First-Principles, Cu-precipitate, bcc-Fe, Ni segregation.

Citation

HAIYAN WANG, XUEYUN GAO, HUIPING REN, BAOWEI LI, ZONGCHANG LIU, First-principles study of the effect of Ni segregation on the interface of bcc-Fe/Cu-precipitation, Optoelectronics and Advanced Materials - Rapid Communications, 9, 9-10, September-October 2015, pp.1260-1263 (2015).

Submitted at: June 4, 2014

Accepted at: Sept. 9, 2015