Thermodynamic and mechanical stability of Ni3X-type intermetallic compounds
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in: Intermetallics, Jahrgang 114.2019, Nr. November, 106604, 11.2019.
Publikationen: Beitrag in Fachzeitschrift › Artikel › Forschung › (peer-reviewed)
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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.
N1 - Publisher Copyright: © 2019 Elsevier Ltd
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 - http://www.scopus.com/inward/record.url?scp=85072283085&partnerID=8YFLogxK
U2 - 10.1016/j.intermet.2019.106604
DO - 10.1016/j.intermet.2019.106604
M3 - Article
VL - 114.2019
JO - Intermetallics
JF - Intermetallics
SN - 0966-9795
IS - November
M1 - 106604
ER -
