Thermodynamic and mechanical stability of Ni3X-type intermetallic compounds

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

Publikation: Beitrag in FachzeitschriftArtikelForschungBegutachtung

9 Zitate (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.

Frühes Online-Datum18 Sept. 2019
PublikationsstatusVeröffentlicht - Nov. 2019

Bibliographische Notiz

Funding Information:
The authors gratefully acknowledge the financial support under the scope of the COMET program within the K2 Center “Integrated Computational Material, Process and Product Engineering (IC-MPPE)” (Project No. 859480 ). This program is supported by voestalpine BÖHLER Edelstahl GmbH & Co KG , the Austrian Federal Ministries for Transport , Innovation and Technology (BMVIT) and for Digital and Economic Affairs (BMDW) , represented by the Austrian research funding association (FFG) , and the federal states of Styria, Upper Austria and Tyrol . The authors also would like to thank Dr. Thomas Dengg for providing us the Elastic-tool for elastic constant calculations, Anatol Drlicek for contributing us with python scripts for heat map plots, and Prof. Andrei Ruban for the fruitful discussion of the methodology for the transfer energy calculations. The computational results presented have been achieved using the Vienna Scientific Cluster (VSC).

Publisher Copyright:
© 2019 Elsevier Ltd

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