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- W2890989776 abstract "Abstract First-principles calculations were carried out to explore the structural stability, elastic moduli, ductile or brittle behaviour, anisotropy, dynamical stability, and thermodynamic properties of pure Al and CeT 2 Al 20 (T = Ti, V, Cr, Nb, and Ta) intermetallics. The calculated formation enthalpy and phonon frequencies confirm that these intermetallics satisfy the conditions for structural stability. The elastic constants C ij , elastic moduli B , G , and E , and the hardness H v indicate these intermetallics have higher hardness and the better resistance against deformation than pure Al. The values of Poisson’s ratio ( v ) and B / G indicate that CeT 2 Al 20 intermetallics are all brittle materials. The anisotropic constants and acoustic velocities confirm that CeT 2 Al 20 intermetallics are all anisotropic, but CeV 2 Al 20 , CeNb 2 Al 20 , and CeTa 2 Al 20 are nearly isotropic. Importantly, the calculated thermodynamic parameters show that CeT 2 Al 20 intermetallics exhibit better thermodynamic properties than pure Al at high temperature." @default.
- W2890989776 created "2018-09-27" @default.
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- W2890989776 date "2018-09-05" @default.
- W2890989776 modified "2023-10-14" @default.
- W2890989776 title "First-Principles Investigation of Structural Stability, Mechanical, Anisotropic, and Thermodynamic Properties of CeT<sub>2</sub>Al<sub>20</sub> Intermetallics" @default.
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- W2890989776 doi "https://doi.org/10.1515/zna-2018-0265" @default.
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