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He, Shuang
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article
Thermodynamic and mechanical stability of Ni3X-type intermetallic compounds
Abstract
<p>Ni<sub>3</sub>X-type intermetallic compounds, also often referred to as γ′, γ<sup>″</sup>, and η precipitates in Ni-base alloys, have been investigated by first-principles methods. Thermodynamic and mechanical stability of Ni<sub>3</sub>X (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<sub>2</sub>, D0<sub>22</sub> and D0<sub>24</sub> phases. In addition, we have investigated the site preference behavior of Al, Ti, Nb, Mo, Fe, and Cr solutes in the L1<sub>2</sub>-structure Ni<sub>3</sub>Al, Ni<sub>3</sub>Ti, and Ni<sub>3</sub>Nb 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<sub>3</sub>Al, Ni<sub>3</sub>Ti, Ni<sub>3</sub>Nb, Ni<sub>3</sub>Cr, Ni<sub>3</sub>Mo, and Ni<sub>3</sub>Fe at 0 K are L1<sub>2</sub>, D0<sub>24</sub>,D0<sub>22</sub>, D0<sub>24</sub>, D0<sub>22</sub>, and L1<sub>2</sub> respectively.</p>