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Phase Stability and Mechanical Properties of Al?Fe?RE via First-Principle Calculations.

ABSTRACT: We report on the phase stability, elastic, electronic, and lattice dynamic properties of 17 Al?Fe?RE (RE = Sc, Y, La?Lu) intermetallic compounds (IMCs) using first-principle calculations. The calculated lattice constants coincided with the experimental results. The calculated enthalpy formation indicated that all the 17 IMCs are stable. The elastic constants and various moduli indicated that Al?Fe?RE can be used as a strengthening phase due to its high Young's modulus and shear modulus. The 3D surfaces of Young's modulus for Al?Fe?RE showed anisotropic behavior, and the values of hardness for the IMCs were high (about 14 GPa). The phonon spectra showed that only Al?Fe?Y had a soft mode, which means the other IMCs are all dynamically stable.

SUBMITTER: Wang R 

PROVIDER: S-EPMC6427356 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature

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Phase Stability and Mechanical Properties of Al₈Fe₄RE via First-Principle Calculations.

Wang Rongcheng R   Tao Xiaoma X   Chen Hongmei H   Ouyang Yifang Y  

Materials (Basel, Switzerland) 20190227 5

We report on the phase stability, elastic, electronic, and lattice dynamic properties of 17 Al₈Fe₄RE (RE = Sc, Y, La⁻Lu) intermetallic compounds (IMCs) using first-principle calculations. The calculated lattice constants coincided with the experimental results. The calculated enthalpy formation indicated that all the 17 IMCs are stable. The elastic constants and various moduli indicated that Al₈Fe₄RE can be used as a strengthening phase due to its high Young's modulus and shear modulus. The 3D s  ...[more]

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