First-principles calculations of interfacial and segregation energies in α-Cr 2O 3

H. Z. Fang, Yi Wang, Shunli Shang, Paul D. Jablonski, Zi-kui Liu

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The interfacial energies of three twin boundaries with low-index boundary planes: prismatic (1010), basal O-terminated (0001), and basal Cr-terminated (0001), and the segregation energies of five doping elements (Ce, Hf, La, Y and Zr) have been calculated as a function of temperature. The static energies at 0 K were obtained through first-principles calculations and the energies at finite temperatures were derived based on the Debye model. The calculation results show that both the interfacial and segregation energies decrease as temperature increases and the segregation energies are found to be proportional to the ionic size mismatch and the interfacial energy. Our combined approaches suggest an efficient and less computationally intensive way to derive grain boundary energetics at finite temperatures.

Original languageEnglish (US)
Article number225001
JournalJournal of Physics Condensed Matter
Volume24
Issue number22
DOIs
StatePublished - Jun 6 2012

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interfacial energy
Interfacial energy
Temperature
energy
Chemical elements
temperature
Grain boundaries
Doping (additives)
grain boundaries

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

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title = "First-principles calculations of interfacial and segregation energies in α-Cr 2O 3",
abstract = "The interfacial energies of three twin boundaries with low-index boundary planes: prismatic (1010), basal O-terminated (0001), and basal Cr-terminated (0001), and the segregation energies of five doping elements (Ce, Hf, La, Y and Zr) have been calculated as a function of temperature. The static energies at 0 K were obtained through first-principles calculations and the energies at finite temperatures were derived based on the Debye model. The calculation results show that both the interfacial and segregation energies decrease as temperature increases and the segregation energies are found to be proportional to the ionic size mismatch and the interfacial energy. Our combined approaches suggest an efficient and less computationally intensive way to derive grain boundary energetics at finite temperatures.",
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First-principles calculations of interfacial and segregation energies in α-Cr 2O 3 . / Fang, H. Z.; Wang, Yi; Shang, Shunli; Jablonski, Paul D.; Liu, Zi-kui.

In: Journal of Physics Condensed Matter, Vol. 24, No. 22, 225001, 06.06.2012.

Research output: Contribution to journalArticle

TY - JOUR

T1 - First-principles calculations of interfacial and segregation energies in α-Cr 2O 3

AU - Fang, H. Z.

AU - Wang, Yi

AU - Shang, Shunli

AU - Jablonski, Paul D.

AU - Liu, Zi-kui

PY - 2012/6/6

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AB - The interfacial energies of three twin boundaries with low-index boundary planes: prismatic (1010), basal O-terminated (0001), and basal Cr-terminated (0001), and the segregation energies of five doping elements (Ce, Hf, La, Y and Zr) have been calculated as a function of temperature. The static energies at 0 K were obtained through first-principles calculations and the energies at finite temperatures were derived based on the Debye model. The calculation results show that both the interfacial and segregation energies decrease as temperature increases and the segregation energies are found to be proportional to the ionic size mismatch and the interfacial energy. Our combined approaches suggest an efficient and less computationally intensive way to derive grain boundary energetics at finite temperatures.

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