Influence of grain boundary character on point defect formation energies in BCC Fe

M. A. Tschopp, M. F. Horstemeyer, F. Gao, X. Sun, M. Khaleel

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

Abstract

The objective of this research is to understand how grain boundary character influences formation of vacancies and interstitials to grain boundaries in BCC Fe. In this study, molecular statics simulations were used to obtain a large number of minimum energy grain boundary structures in the 〈100〉 and 〈110〉 symmetric tilt grain boundary systems. Then, simulations were used to calculate the formation energies associated with vacancies and self-interstitial atoms at atomic positions within 20 Angstroms of the boundary. As a first analysis, the vacancy formation energies were examined here. The simulation results showed how the vacancy formation energies were influenced by grain boundary structure. Low angle boundaries were found to be an effective sink for vacancies along planes adjacent to grain boundary dislocations, while high angle low ∑ grain boundaries were less effective sinks for vacancies. The grain boundary sink strength was postulated to depend upon the minimum vacancy formation energy and the influence of grain boundary character on this was shown. Interestingly, low ∑ boundaries in the (100) symmetric tilt grain boundary system have higher minimum vacancy formation energies, while this quantity does not seem to be influenced by misorientation angle or grain boundary energy. The significance of this research is that atomistic simulations of this kind may ultimately help inform damage evolution via grain boundaries in multiscale models for irradiated materials as well as its implications for grain boundary engineering.

Original languageEnglish
Title of host publicationMaterials Science and Technology Conference and Exhibition 2010, MS and T'10
Pages989-999
Number of pages11
Volume2
Publication statusPublished - 1 Dec 2010
Externally publishedYes
EventMaterials Science and Technology Conference and Exhibition 2010, MS and T'10 - Houston, TX, United States
Duration: 17 Oct 201021 Oct 2010

Other

OtherMaterials Science and Technology Conference and Exhibition 2010, MS and T'10
CountryUnited States
CityHouston, TX
Period17/10/1021/10/10

Fingerprint

Point defects
Grain boundaries
Vacancies
Dislocations (crystals)

Keywords

  • Energy
  • Grain boundary
  • Interstitial
  • Nuclear materials
  • Vacancy

ASJC Scopus subject areas

  • Materials Science (miscellaneous)

Cite this

Tschopp, M. A., Horstemeyer, M. F., Gao, F., Sun, X., & Khaleel, M. (2010). Influence of grain boundary character on point defect formation energies in BCC Fe. In Materials Science and Technology Conference and Exhibition 2010, MS and T'10 (Vol. 2, pp. 989-999)

Influence of grain boundary character on point defect formation energies in BCC Fe. / Tschopp, M. A.; Horstemeyer, M. F.; Gao, F.; Sun, X.; Khaleel, M.

Materials Science and Technology Conference and Exhibition 2010, MS and T'10. Vol. 2 2010. p. 989-999.

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

Tschopp, MA, Horstemeyer, MF, Gao, F, Sun, X & Khaleel, M 2010, Influence of grain boundary character on point defect formation energies in BCC Fe. in Materials Science and Technology Conference and Exhibition 2010, MS and T'10. vol. 2, pp. 989-999, Materials Science and Technology Conference and Exhibition 2010, MS and T'10, Houston, TX, United States, 17/10/10.
Tschopp MA, Horstemeyer MF, Gao F, Sun X, Khaleel M. Influence of grain boundary character on point defect formation energies in BCC Fe. In Materials Science and Technology Conference and Exhibition 2010, MS and T'10. Vol. 2. 2010. p. 989-999
Tschopp, M. A. ; Horstemeyer, M. F. ; Gao, F. ; Sun, X. ; Khaleel, M. / Influence of grain boundary character on point defect formation energies in BCC Fe. Materials Science and Technology Conference and Exhibition 2010, MS and T'10. Vol. 2 2010. pp. 989-999
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