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The Effect of Impurities in Nickel Grain Boundary: Density Functional Theory Study

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submitted on 2024-09-24, 10:56 and posted on 2024-09-24, 11:58 authored by Iben Khaldoun Lefkaier, El Tayeb Bentria

By means of density functional theory, we investigate the effect of impurities on structural, electronic and mechanical properties on Nickel Σ5 grain boundary (GB) and its free surface, by studying the effect of 11 transition metal impurities and 8 light elements. The calculation of segregation energy, cohesive energy, formation energy, GB embrittling potency and theoretical tensile strength combined helps us to give accurate conclusions about the effect of these impurities and to compare them with the available experimental and theoretical results. We used the obtained results that are on “equal footing” to establish some correlations and trends. We also confirmed that sulfur and oxygen are the most embrittling elements in Nickel GB in accordance with established literature results and that transition metal elements have a general tendency to segregate to the grain boundaries in a moderate way. Unlike the studied light elements, these elements tend to strengthen the Ni grain boundaries, especially W and Te.

Other Information

Published in: Study of Grain Boundary Character
License: http://creativecommons.org/licenses/by/3.0/
See article on publisher's website: https://dx.doi.org/10.5772/66427

History

Language

  • English

Publisher

InTechOpen

Publication Year

  • 2017

License statement

This Item is licensed under the Creative Commons Attribution 3.0 Unported License.

Institution affiliated with

  • Hamad Bin Khalifa University
  • Qatar Environment and Energy Research Institute - HBKU

Related Publications

Tanski, T., & Borek, W. (Eds.). (2017). Study of Grain Boundary Character. https://doi.org/10.5772/63043