Effects of alloying elements on thermal expansions of γ-Ni and γ′-Ni 3Al by first-principles calculations

Dongeung Kim, Shun Li Shang, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

28 Scopus citations


The effects of alloying elements (Al, Cr, Hf, Pt, Y, and Zr) on the coefficients of thermal expansion (CTE) of face-centered-cubic Ni (γ) and L1 2-Ni 3Al (γ′) phases have been investigated in terms of the first-principles quasi-harmonic approach by considering both the vibrational and thermal electronic contributions. By combining the present CTE data and the compositions and phase fractions of γ and γ′, the CTE for some Ni-Al-base alloys are predicted and compared with available experimental measurements in the literature, showing good agreement. It is observed that the addition of Pt is effective in reducing the CTE of both γ and γ′ phases, resulting in lower expansion mismatch between the bond coat and the thermally grown oxide alumina layer, as shown by the predicted CTE of Ni-22 Al-x Pt (at.%) alloys (x = 5, 10, 15, 20, 25, 30).

Original languageEnglish (US)
Pages (from-to)1846-1856
Number of pages11
JournalActa Materialia
Issue number4
StatePublished - Feb 2012

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

Fingerprint Dive into the research topics of 'Effects of alloying elements on thermal expansions of γ-Ni and γ′-Ni <sub>3</sub>Al by first-principles calculations'. Together they form a unique fingerprint.

Cite this