Thermodynamic and mechanical stability of Ni3X-type intermetallic compounds

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

doi:10.1016/j.intermet.2019.106604

Thermodynamic and mechanical stability of Ni3X-type intermetallic compounds

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

Chair of Mechanics (400)

Materials Center Leoben Forschungs GmbH
Erich Schmid Institute of Materials Science

Research output: Contribution to journal › Article › Research › peer-review

9 Citations (Scopus)

Abstract

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 language	English
Article number	106604
Number of pages	9
Journal	Intermetallics
Volume	114.2019
Issue number	November
Early online date	18 Sept 2019
DOIs	https://doi.org/10.1016/j.intermet.2019.106604
Publication status	Published - Nov 2019

Bibliographical note

Access to Document

10.1016/j.intermet.2019.106604

Cite this

@article{6d81f53ed7bc4efbae7a7888dcd17d43,

title = "Thermodynamic and mechanical stability of Ni3X-type intermetallic compounds",

abstract = "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. ",

author = "Nada Kulo and Shuang He and Werner Ecker and Reinhard Pippan and Thomas Antretter and Razumovskiy, \{Vsevolod I.\}",

note = "Publisher Copyright: {\textcopyright} 2019 Elsevier Ltd",

year = "2019",

month = nov,

doi = "10.1016/j.intermet.2019.106604",

language = "English",

volume = "114.2019",

journal = "Intermetallics",

issn = "0966-9795",

publisher = "Elsevier Ltd",

number = "November",

}

TY - JOUR

T1 - Thermodynamic and mechanical stability of Ni3X-type intermetallic compounds

AU - Kulo, Nada

AU - He, Shuang

AU - Ecker, Werner

AU - Pippan, Reinhard

AU - Antretter, Thomas

AU - Razumovskiy, Vsevolod I.

PY - 2019/11

Y1 - 2019/11

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/85072283085

U2 - 10.1016/j.intermet.2019.106604

DO - 10.1016/j.intermet.2019.106604

M3 - Article

SN - 0966-9795

VL - 114.2019

JO - Intermetallics

JF - Intermetallics

IS - November

M1 - 106604

ER -

Thermodynamic and mechanical stability of Ni3X-type intermetallic compounds

Abstract

Bibliographical note

Access to Document

Other files and links

Cite this