The effect of Ag, Pb and Bi impurities on grain boundary sliding and intergranular decohesion in Copper

Schusteritsch G, Kühne TD, Guo ZX, Kaxiras E (2016)

Publication Type: Journal article

Publication year: 2016

Journal

Philosophical Magazine Taylor & Francis: STM, Behavioural Science and Public Health Titles / Taylor & Francis

Book Volume: 96

Pages Range: 2868-2886

Journal Issue: 27

DOI: 10.1080/14786435.2016.1217360

Abstract

We investigate the changes in grain boundary sliding (GBS) and intergranular decohesion in copper (Cu), due to the inclusion of bismuth (Bi), lead (Pb) and silver (Ag) substitutional impurity atoms at a ∑5(0 1 2). symmetric tilt grain boundary (GB), using a first-principles concurrent multiscale approach. We first study the segregation behavior of the impurities by determining the impurity segregation energy in the vicinity of the GB. We find that the energetically preferred sites are on the GB plane. We investigate the intergranular decohesion of Cu by Bi and Pb impurities and compare this to the effect of Ag impurities by considering the work of separation, WS and the tensile strength, σt. Both WS and σt decrease in the presence of Bi and Pb impurities, indicating their great propensity for intergranular embrittlement, whilst the presence of Ag impurities has only a small effect. We consider GBS to assess the mechanical properties in nanocrystalline metals and find that all three impurities strongly inhibit GBS, with Ag having the biggest effect. This suggests that Ag has a strong effect on the mechanical properties of nanocrystalline Cu, even though its effect on the intergranular decohesion properties of coarse-grained Cu is not significant.

Involved external institutions

Harvard University US United States (USA) (US) Johannes Gutenberg-Universität Mainz (JGU) DE Germany (DE) University College London (UCL) GB United Kingdom (GB)

How to cite

APA:

Schusteritsch, G., Kühne, T.D., Guo, Z.X., & Kaxiras, E. (2016). The effect of Ag, Pb and Bi impurities on grain boundary sliding and intergranular decohesion in Copper. Philosophical Magazine, 96(27), 2868-2886. https://dx.doi.org/10.1080/14786435.2016.1217360

MLA:

Schusteritsch, Georg, et al. "The effect of Ag, Pb and Bi impurities on grain boundary sliding and intergranular decohesion in Copper." Philosophical Magazine 96.27 (2016): 2868-2886.

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