<p>The present work focuses on predicting temperature-dependent mechanical properties of Ni-based concentrated alloys Ni<sub>18</sub>Cr<sub>10</sub>Co<sub>10</sub>Fe<sub>6</sub>M<sub>4</sub> (abbreviated by X<sub>44</sub>M<sub>4</sub>, with M = Al, V, Mn, Fe, Nb, Mo, and W) using density functional theory (DFT). These predictions are based on shear (plastic) and elastic deformations, utilizing the special quasirandom structure (SQS), the phonon-based quasiharmonic approach (QHA), and the quasistatic approach. The resulting properties include coefficient of thermal expansion via QHA, ideal shear strength (τ<sub>IS</sub>), and stable and unstable stacking fault energies (γ<sub>SF</sub> and γ<sub>US</sub>) through pure alias shear deformation, and elastic constants (<i>c</i><sub>ij</sub>), bulk modulus (<i>B</i><sub>0</sub>), and shear modules (<i>G</i><sub>0</sub>) via elastic deformation. Notably, predicting accurate γ<sub>SF</sub> is challenging due to uncertainties that can exceed the γ<sub>SF</sub> values. τ<sub>IS</sub> and γ<sub>US</sub> exhibit a strong linear relationship, enabling the accurate prediction of γ<sub>US</sub> based on the precisely determined τ<sub>IS</sub>. All mechanical properties of X<sub>44</sub>M<sub>4</sub> decrease with increasing temperature, except for some γ<sub>SF</sub> cases such as X<sub>44</sub>M<sub>4</sub> with M = V, Mn, Fe, Mo, and W. Among the X<sub>44</sub>M<sub>4</sub> alloys, X<sub>44</sub>Nb<sub>4</sub> exhibits the lowest τ<sub>IS</sub>, γ<sub>US</sub>, and <i>G</i><sub>0</sub> values, and the highest <i>B</i><sub>0</sub>/<i>G</i><sub>0</sub> ratio, while X<sub>44</sub>Mn<sub>4</sub> has the lowest <i>B</i><sub>0</sub> and <i>B</i><sub>0</sub>/<i>G</i><sub>0</sub> ratio. We found that volume is a crucial descriptor for understanding and modeling mechanical properties (except <i>B</i><sub>0</sub> and maybe also γ<sub>SF</sub>) affected by alloying elements and temperature. Ni-based dilute alloys (e.g., Ni<sub>11</sub>M<sub>1</sub> and Ni<sub>31</sub>M<sub>1</sub>) and concentrated alloys (e.g., X<sub>44</sub>M<sub>4</sub>) show similar trends in mechanical properties influenced by alloying elements and temperature, simplifying the analysis and design of Ni-based alloys.</p>

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Temperature-Dependent Mechanical Properties of Ni-Based Concentrated Alloys: Insights from First-Principles Calculations

  • Shun-Li Shang,
  • Michael C. Gao,
  • Zi-Kui Liu

摘要

The present work focuses on predicting temperature-dependent mechanical properties of Ni-based concentrated alloys Ni18Cr10Co10Fe6M4 (abbreviated by X44M4, with M = Al, V, Mn, Fe, Nb, Mo, and W) using density functional theory (DFT). These predictions are based on shear (plastic) and elastic deformations, utilizing the special quasirandom structure (SQS), the phonon-based quasiharmonic approach (QHA), and the quasistatic approach. The resulting properties include coefficient of thermal expansion via QHA, ideal shear strength (τIS), and stable and unstable stacking fault energies (γSF and γUS) through pure alias shear deformation, and elastic constants (cij), bulk modulus (B0), and shear modules (G0) via elastic deformation. Notably, predicting accurate γSF is challenging due to uncertainties that can exceed the γSF values. τIS and γUS exhibit a strong linear relationship, enabling the accurate prediction of γUS based on the precisely determined τIS. All mechanical properties of X44M4 decrease with increasing temperature, except for some γSF cases such as X44M4 with M = V, Mn, Fe, Mo, and W. Among the X44M4 alloys, X44Nb4 exhibits the lowest τIS, γUS, and G0 values, and the highest B0/G0 ratio, while X44Mn4 has the lowest B0 and B0/G0 ratio. We found that volume is a crucial descriptor for understanding and modeling mechanical properties (except B0 and maybe also γSF) affected by alloying elements and temperature. Ni-based dilute alloys (e.g., Ni11M1 and Ni31M1) and concentrated alloys (e.g., X44M4) show similar trends in mechanical properties influenced by alloying elements and temperature, simplifying the analysis and design of Ni-based alloys.