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

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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 Annual Meeting
Pages729-736
Number of pages8
StatePublished - 2013
Event142nd Annual Meeting and Exhibition: Linking Science and Technology for Global Solutions, TMS 2013 - San Antonio, TX, United States
Duration: Mar 3 2013Mar 7 2013

Other

Other142nd Annual Meeting and Exhibition: Linking Science and Technology for Global Solutions, TMS 2013
CountryUnited States
CitySan Antonio, TX
Period3/3/133/7/13

Fingerprint

Point defects
point defects
Grain boundaries
grain boundaries
Impurities
impurities
Crystal atomic structure
Atoms
atomic structure
Vacancies
atoms
solutes
interstitials
Iron
simulation
Metals
interactions
iron
metals

Keywords

  • Grain boundary
  • Iron
  • Point defect
  • Segregation

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys

Cite this

Tschopp, M. A., Solanki, K., Gao, F., & Sun, X. (2013). Energetics and length scales of point defect and element segregation to grain boundaries in α-Fe. In TMS Annual Meeting (pp. 729-736)

Energetics and length scales of point defect and element segregation to grain boundaries in α-Fe. / Tschopp, M. A.; Solanki, Kiran; Gao, Fei; Sun, Xin.

TMS Annual Meeting. 2013. p. 729-736.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Tschopp, MA, Solanki, K, Gao, F & Sun, X 2013, Energetics and length scales of point defect and element segregation to grain boundaries in α-Fe. in TMS Annual Meeting. pp. 729-736, 142nd Annual Meeting and Exhibition: Linking Science and Technology for Global Solutions, TMS 2013, San Antonio, TX, United States, 3/3/13.
Tschopp, M. A. ; Solanki, Kiran ; Gao, Fei ; Sun, Xin. / Energetics and length scales of point defect and element segregation to grain boundaries in α-Fe. TMS Annual Meeting. 2013. pp. 729-736
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