Phase Stability and Mechanical Properties of Al(8)Fe(4)RE via First-Principle Calculations

We report on the phase stability, elastic, electronic, and lattice dynamic properties of 17 Al(8)Fe(4)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...

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Detalles Bibliográficos
Autores principales: Wang, Rongcheng, Tao, Xiaoma, Chen, Hongmei, Ouyang, Yifang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6427356/
https://www.ncbi.nlm.nih.gov/pubmed/30818823
http://dx.doi.org/10.3390/ma12050701
Descripción
Sumario:We report on the phase stability, elastic, electronic, and lattice dynamic properties of 17 Al(8)Fe(4)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(8)Fe(4)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(8)Fe(4)RE showed anisotropic behavior, and the values of hardness for the IMCs were high (about 14 GPa). The phonon spectra showed that only Al(8)Fe(4)Y had a soft mode, which means the other IMCs are all dynamically stable.

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