Energetics and length scales of point defect and element segregation to grain boundaries in a-Fe

M. A. Tschopp, Kiran Solanki, Fei Gao, Xin Sun

Research output: Chapter in Book/Report/Conference proceedingChapter


Quantifying how point defects and impurities interact with grain boundaries is important for understanding segregation of solute and impurity atoms in metals. The research objective herein is to understand the energetics of the interaction between point defects/impurities and grain boundaries in BCC Fe and quantify the associated uncertainties. Molecular statics simulations were used to sample a wide array of grain boundary sites and structures. The present results provide detailed information about the interaction energies of vacancies, self-interstitial atoms, and impurities with grain boundaries in iron. Our simulation results show a strong correlation between grain boundary character, local atomic structure, and the energetics of point defects/elements. Such studies provide insight into the process of grain boundary segregation and the structure of grain boundaries, which can lead to a better understanding of grain boundary properties and phenomena.

Original languageEnglish (US)
Title of host publicationTMS 2013 142nd Annual Meeting and Exhibition, Annual Meeting
Number of pages8
ISBN (Electronic)9781118663547
ISBN (Print)9781118605813
StatePublished - Jan 1 2013


  • Grain boundary
  • Iron
  • Point defect
  • Segregation

ASJC Scopus subject areas

  • General Engineering
  • General Materials Science


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