Thermodynamic and mechanical stability of Ni3X-type intermetallic compounds

Nada Kulo, Shuang He, Werner Ecker, Reinhard Pippan, Thomas Antretter, Vsevolod I. Razumovskiy

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9 Citations (Scopus)


Ni 3X-type intermetallic compounds, also often referred to as γ′, γ , and η precipitates in Ni-base alloys, have been investigated by first-principles methods. Thermodynamic and mechanical stability of Ni 3X (X = Al, Ti, Nb, Mo, Fe, and Cr) compounds has been determined by density functional theory calculations of formation enthalpies and elastic properties of their L1 2, D0 22 and D0 24 phases. In addition, we have investigated the site preference behavior of Al, Ti, Nb, Mo, Fe, and Cr solutes in the L1 2-structure Ni 3Al, Ni 3Ti, and Ni 3Nb intermetallic compounds and used this information to investigate the solubility of the aforementioned alloying elements. Our results show that the most stable structures of Ni 3Al, Ni 3Ti, Ni 3Nb, Ni 3Cr, Ni 3Mo, and Ni 3Fe at 0 K are L1 2, D0 24,D0 22, D0 24, D0 22, and L1 2 respectively.

Original languageEnglish
Article number106604
Number of pages9
Issue numberNovember
Early online date18 Sept 2019
Publication statusPublished - Nov 2019

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