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research-article

First-principles investigation of intergranular fracture in copper by grain boundary segregation of sulfur

[+] Author and Article Information
Xudong Wang

LISV, Université de Versailles Saint-Quentin-en-Yvelines, 45 avenue des Etats-Unis, 78035 Versailles
xudong.wang2@uvsq.fr

Lahouari Benabou

LISV, Université de Versailles Saint-Quentin-en-Yvelines, 45 avenue des Etats-Unis, 78035 Versailles
lahouari.benabou@uvsq.fr

1Corresponding author.

ASME doi:10.1115/1.4037274 History: Received March 02, 2017; Revised June 21, 2017

Abstract

Grain boundary embrittlement by sulfur in fcc Cu Sigma5(012)[100] symmetrical tilt grain boundary is simulated by first-principles calculations. The surface and grain boundary segregation energies are estimated by progressively placing solute atoms in the potential segregation sites in the boundaries. Based on the calculated segregation energies, the cohesive energy of the grain boundary is evaluated as a function of the sulfur atoms concentration. It is found that, when a two atomic layers' concentration is attained, the cohesive energy is reduced by one order of magnitude compared to its value for the clean grain boundary.

Copyright (c) 2017 by ASME
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