Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials

M. A. Bhatia, Kiran Solanki

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

Molecular static simulations of 190 symmetric tilt grain boundaries in hexagonal closed pack metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results show that the local arrangements of grain boundaries and the resulting structural units have a significant influence on the magnitude of vacancy binding energies, and the site-to-site variation within each boundary is substantial. Comparing the vacancy binding energies for each site in different c/a ratio materials shows that the binding energy increases significantly with an increase in c/a ratio. For example, in the [1 2 ̄ 10] tilt axis, Ti and Zr with c/a = 1.5811 have a lower vacancy binding energy than the Mg with c/a = 1.6299. Furthermore, when the grain boundary energies of all 190 boundaries in all three elements are plotted against the vacancy binding energies of the same boundaries, a highly negative correlation (r =-0.7144) is revealed that has a linear fit with a proportionality constant of-25 Å2. This is significant for applications where extreme environmental damage generates lattice defects and grain boundaries act as sinks for both vacancies and interstitial atoms.

Original languageEnglish (US)
Article number244309
JournalJournal of Applied Physics
Volume114
Issue number24
DOIs
StatePublished - Dec 28 2013

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grain boundaries
binding energy
sinks
interstitials
simulation
damage
defects
metals
atoms
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials. / Bhatia, M. A.; Solanki, Kiran.

In: Journal of Applied Physics, Vol. 114, No. 24, 244309, 28.12.2013.

Research output: Contribution to journalArticle

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